(2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide

C40H54FN7O6S — CID 155188599

About (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide

(2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide (PubChem CID 155188599) has the molecular formula C40H54FN7O6S and a molecular weight of 779.98 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide
• PubChem CID: 155188599
• Molecular Formula: C40H54FN7O6S
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.38
• IUPAC Name: (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@@H](N)CCC(N)=O)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C40H54FN7O6S/c1-23(25-14-16-27(17-15-25)35-24(2)44-22-55-35)45-38(53)31-20-28(49)21-48(31)39(54)36(40(3,4)5)47-33(51)13-8-6-7-10-26-11-9-12-30(34(26)41)46-37(52)29(42)18-19-32(43)50/h9,11-12,14-17,22-23,28-29,31,36,49H,6-8,10,13,18-21,42H2,1-5H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51)/t23-,28+,29-,31-,36+/m0/s1
• InChIKey: HGFUPHBIYDBNQH-NPSFJJKXSA-N
• XLogP: 4.26
• TPSA: 209.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide (CID 155188599) is (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@@H](N)CCC(N)=O)c2F)C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide?

The InChIKey is HGFUPHBIYDBNQH-NPSFJJKXSA-N. The full InChI is InChI=1S/C40H54FN7O6S/c1-23(25-14-16-27(17-15-25)35-24(2)44-22-55-35)45-38(53)31-20-28(49)21-48(31)39(54)36(40(3,4)5)47-33(51)13-8-6-7-10-26-11-9-12-30(34(26)41)46-37(52)29(42)18-19-32(43)50/h9,11-12,14-17,22-23,28-29,31,36,49H,6-8,10,13,18-21,42H2,1-5H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51)/t23-,28+,29-,31-,36+/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide?

(2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide has a molecular weight of 779.98 g/mol, XLogP of 4.26, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide is sourced from PubChem (CID 155188599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).