(2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid

C58H79F2N9O11 — CID 161462044

About (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid

(2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid (PubChem CID 161462044) has the molecular formula C58H79F2N9O11 and a molecular weight of 1116.32 g/mol. Its IUPAC name is (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid
• PubChem CID: 161462044
• Molecular Formula: C58H79F2N9O11
• Molecular Weight: 1116.32 g/mol
• Exact Mass: 1115.59
• IUPAC Name: (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1)C(=O)O
• InChI: InChI=1S/C58H79F2N9O11/c1-35(2)51(66-47(72)18-11-8-14-27-68-48(73)23-24-49(68)74)46(71)29-36(3)54(76)65-44(57(79)80)17-12-13-26-62-55(77)38-19-21-40(30-38)63-56(78)43(61)25-28-69(50(75)34-70)52(58(4,5)6)53-64-45(41-31-39(59)20-22-42(41)60)33-67(53)32-37-15-9-7-10-16-37/h7,9-10,15-16,20,22-24,31,33,35-36,38,40,43-44,51-52,70H,8,11-14,17-19,21,25-30,32,34,61H2,1-6H3,(H,62,77)(H,63,78)(H,65,76)(H,66,72)(H,79,80)/t36-,38-,40+,43+,44+,51+,52+/m1/s1
• InChIKey: WBYDTWPCAIJNGY-UHBROPEQSA-N
• XLogP: 4.86
• TPSA: 292.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.32
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid (CID 161462044) is (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1)C(=O)O.

What is the InChIKey of (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid?

The InChIKey is WBYDTWPCAIJNGY-UHBROPEQSA-N. The full InChI is InChI=1S/C58H79F2N9O11/c1-35(2)51(66-47(72)18-11-8-14-27-68-48(73)23-24-49(68)74)46(71)29-36(3)54(76)65-44(57(79)80)17-12-13-26-62-55(77)38-19-21-40(30-38)63-56(78)43(61)25-28-69(50(75)34-70)52(58(4,5)6)53-64-45(41-31-39(59)20-22-42(41)60)33-67(53)32-37-15-9-7-10-16-37/h7,9-10,15-16,20,22-24,31,33,35-36,38,40,43-44,51-52,70H,8,11-14,17-19,21,25-30,32,34,61H2,1-6H3,(H,62,77)(H,63,78)(H,65,76)(H,66,72)(H,79,80)/t36-,38-,40+,43+,44+,51+,52+/m1/s1.

What are the key properties of (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid?

(2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid has a molecular weight of 1116.32 g/mol, XLogP of 4.86, 31 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(1R,3S)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoic acid is sourced from PubChem (CID 161462044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).