(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

C44H60BrF2N7O8 — CID 135140822

About (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 135140822) has the molecular formula C44H60BrF2N7O8 and a molecular weight of 932.90 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 135140822
• Molecular Formula: C44H60BrF2N7O8
• Molecular Weight: 932.90 g/mol
• Exact Mass: 931.37
• IUPAC Name: (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)CBr)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H60BrF2N7O8/c1-26(2)38(52-36(56)22-45)42(60)50-27(3)40(58)51-34(43(61)62)14-10-11-18-49-41(59)33(48)17-19-54(37(57)25-55)39(44(4,5)6)35-20-29(31-21-30(46)15-16-32(31)47)24-53(35)23-28-12-8-7-9-13-28/h7-9,12-13,15-16,20-21,24,26-27,33-34,38-39,55H,10-11,14,17-19,22-23,25,48H2,1-6H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,61,62)/t27-,33-,34-,38?,39-/m0/s1
• InChIKey: WJVBBHQGGGAYNQ-ZFIDWWBKSA-N
• XLogP: 4.00
• TPSA: 225.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 135140822) is (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is CC(C)C(NC(=O)CBr)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is WJVBBHQGGGAYNQ-ZFIDWWBKSA-N. The full InChI is InChI=1S/C44H60BrF2N7O8/c1-26(2)38(52-36(56)22-45)42(60)50-27(3)40(58)51-34(43(61)62)14-10-11-18-49-41(59)33(48)17-19-54(37(57)25-55)39(44(4,5)6)35-20-29(31-21-30(46)15-16-32(31)47)24-53(35)23-28-12-8-7-9-13-28/h7-9,12-13,15-16,20-21,24,26-27,33-34,38-39,55H,10-11,14,17-19,22-23,25,48H2,1-6H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,61,62)/t27-,33-,34-,38?,39-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 932.90 g/mol, XLogP of 4.00, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 135140822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).