CAS 1481-70-5

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Also known as: Tyrocidine, Tyrocidines, 8011-61-8, 1481-70-5, Trca, Unii-0xq8a2pg8k

Molecular Formula

C₆₆H₈₇N₁₃O₁₃

Molecular Weight

1270.5 g/mol

InChI Key

GSXRBRIWJGAPDU-BBVRJQLQSA-N

FDA UNII

V134656H89

An antibiotic mixture produced by Bacillus brevis which may be separated into three components, tyrocidines A, B, and C. It is the major constituent (40-60 per cent) of tyrothricin, gramicidin accounting for the remaining 10-20 per cent active material. It is a topical antimicrobial agent, that is very toxic parenterally.

1 2D Structure

CAS 1481-70-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

2.1.2 InChI

InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1

2.1.3 InChI Key

GSXRBRIWJGAPDU-BBVRJQLQSA-N

2.1.4 Canonical SMILES

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

2.1.5 Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

2.2 Other Identifiers

2.2.1 UNII

V134656H89

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Brevicidin

2. Rapicidin

3. Tyrocidine

4. Tyrocidines

2.3.2 Depositor-Supplied Synonyms

1. Tyrocidine

2. Tyrocidines

3. 8011-61-8

4. 1481-70-5

5. Trca

6. Unii-0xq8a2pg8k

7. Einecs 232-375-3

8. 0xq8a2pg8k

9. Chebi:29701

10. Cyclo-(d-pheprophe-d-pheasnglntyrvalornleu)

11. V134656h89

12. 3-[(3r,6s,9s,12s,15s,18s,21s,24r,27s,30s)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

13. Cyclo(l-asparaginyl-l-glutaminyl-l-tyrosyl-l-valyl-l-ornithyl-l-leucyl-d-phenylalanyl-l-prolyl-l-phenylalanyl-d-phenylalanyl)

14. Cyclo-(d-phe-pro-phe-d-phe-asn-gln-tyr-val-orn-leu)

15. Graminic Acid

16. Unii-v134656h89

17. Streptocidin O

18. Tyrocidin A

19. Tyrocidine A [mi]

20. Chembl408504

21. Schembl14399288

22. Dtxsid40163885

23. Q3546357

24. Cyclo(d-phe-pro-phe-d-phe-asn-gln-tyr-val-orn-leu-)

2.4 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₆₆H₈₇N₁₃O₁₃
Molecular Weight	1270.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	19
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	415
Heavy Atom Count	92
Formal Charge	0
Complexity	2510
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

Anti-Infective Agents, Local

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)

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