(2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

C39H51F2N7O9S — CID 135140533

About (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

(2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (PubChem CID 135140533) has the molecular formula C39H51F2N7O9S and a molecular weight of 831.94 g/mol. Its IUPAC name is (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
• PubChem CID: 135140533
• Molecular Formula: C39H51F2N7O9S
• Molecular Weight: 831.94 g/mol
• Exact Mass: 831.34
• IUPAC Name: (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C[C@H](SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C39H51F2N7O9S/c1-39(2,3)35(30-15-24(26-16-25(40)9-10-27(26)41)20-47(30)19-23-7-5-4-6-8-23)48(34(52)21-49)14-11-28(42)36(53)45-13-12-44-33(51)18-46-32(50)17-31(38(56)57)58-22-29(43)37(54)55/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,51)(H,45,53)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,31-,35-/m0/s1
• InChIKey: LIQLXAIYSFIJOW-FMYNMDKBSA-N
• XLogP: 1.44
• TPSA: 259.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.94
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (CID 135140533) is (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C[C@H](SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.

What is the InChIKey of (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?

The InChIKey is LIQLXAIYSFIJOW-FMYNMDKBSA-N. The full InChI is InChI=1S/C39H51F2N7O9S/c1-39(2,3)35(30-15-24(26-16-25(40)9-10-27(26)41)20-47(30)19-23-7-5-4-6-8-23)48(34(52)21-49)14-11-28(42)36(53)45-13-12-44-33(51)18-46-32(50)17-31(38(56)57)58-22-29(43)37(54)55/h4-10,15-16,20,28-29,31,35,49H,11-14,17-19,21-22,42-43H2,1-3H3,(H,44,51)(H,45,53)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,31-,35-/m0/s1.

What are the key properties of (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?

(2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid has a molecular weight of 831.94 g/mol, XLogP of 1.44, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 135140533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).