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Chemistry

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Also known as: Fosgonimeton [inn], Fosgonimeton [usan], H91oa9858j, 2093305-05-4, Unii-h91oa9858j, Ath-1017 free acid

Molecular Formula

C₂₇H₄₅N₄O₈P

Molecular Weight

584.6 g/mol

InChI Key

MBYDCPOKVKDSFD-JTJYXVOQSA-N

FDA UNII

H91OA9858J

1 2D Structure

Fosgonimeton

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

2.1.2 InChI

InChI=1S/C27H45N4O8P/c1-4-6-8-12-24(33)30-22(18-20-13-15-21(16-14-20)39-40(36,37)38)26(34)31-25(19(3)5-2)27(35)29-17-10-7-9-11-23(28)32/h13-16,19,22,25H,4-12,17-18H2,1-3H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)(H2,36,37,38)/t19-,22-,25-/m0/s1

2.1.3 InChI Key

MBYDCPOKVKDSFD-JTJYXVOQSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

H91OA9858J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Fosgonimeton [inn]

2. Fosgonimeton [usan]

3. H91oa9858j

4. 2093305-05-4

5. Unii-h91oa9858j

6. Ath-1017 Free Acid

7. Ndx-1017 Free Acid

8. Who 11782

9. Hy-132814

10. Cs-0204081

11. L-isoleucinamide, O-(phosphono-kappao)-n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-

12. L-isoleucinamide, O-(phosphono-kappao)-n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-,

13. Dihydrogen 4-[(2s)-3-({(2s,3s)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl}amino)-2-hexanamido-3-oxopropyl]phenyl Phosphate

2.4 Create Date

2021-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₅N₄O₈P
Molecular Weight	584.6 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	584.29750140 g/mol
Monoisotopic Mass	584.29750140 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	844
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