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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1401708-83-5, L-isoleucinamide, n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-, 9wyx65a5c2, N-hexanoic-tyr-ile-(6) aminohexanoic amide, Pnb-0408, 6-(2-(2-hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide

Molecular Formula

C₂₇H₄₄N₄O₅

Molecular Weight

504.7 g/mol

InChI Key

XEUVNVNAVKZSPT-JTJYXVOQSA-N

FDA UNII

9WYX65A5C2

1 2D Structure

Dihexa

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

2.1.2 InChI

InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1

2.1.3 InChI Key

XEUVNVNAVKZSPT-JTJYXVOQSA-N

2.1.4 Canonical SMILES

CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)CC)C(=O)NCCCCCC(=O)N

2.1.5 Isomeric SMILES

CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N

2.2 Other Identifiers

2.2.1 UNII

9WYX65A5C2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-hexanoic-tyr-ile-(6) Aminohexanoic Amide

2.3.2 Depositor-Supplied Synonyms

1. 1401708-83-5

2. L-isoleucinamide, N-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-

3. 9wyx65a5c2

4. N-hexanoic-tyr-ile-(6) Aminohexanoic Amide

5. Pnb-0408

6. 6-(2-(2-hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide

7. (2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

8. 6-[(2s,3s)-2-[(2s)-2-hexanamido-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamide

9. Hexanoyl-tyr-ile-ahx-nh2

10. Unii-9wyx65a5c2

11. Dtxsid701032895

12. Glxc-25923

13. Ath-1001

14. Zinc605699141

15. Cs-6864

16. Hy-16969

17. Pnb-0408; Hexanoyl-tyr-ile-ahx-nh2

18. N-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-l-isoleucinamide

2.4 Create Date

2017-06-30

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄N₄O₅
Molecular Weight	504.7 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	18
Exact Mass	504.33117052 g/mol
Monoisotopic Mass	504.33117052 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1