1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

2.1.2 InChI

InChI=1S/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1

2.1.3 InChI Key

KPDWCDURFGPKLY-PDBPWWFNSA-N

2.2 Other Identifiers

2.2.1 UNII

16134B0YTH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Chembl3977876

2. Schembl12657948

3. 16134b0yth

4. Bdbm250635

5. Pl8177

6. Pl-8177

7. Us9447148, 9.3

8. 1309111-58-7

9. L-tryptophanamide, N-acetyl-l-norleucyl-l-.alpha.-glutamyl-l-histidyl-d-phenylalanyl-l-arginyl-3-amino-l-alanyl-, (2->6)-lactam

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₅N₁₅O₉
Molecular Weight	996.1 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	19
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	385
Heavy Atom Count	72
Formal Charge	0
Complexity	1910
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

PL8177

PL8177

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