(2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid

C39H53F2N7O7 — CID 134175332

About (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid

(2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 134175332) has the molecular formula C39H53F2N7O7 and a molecular weight of 769.89 g/mol. Its IUPAC name is (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 134175332
• Molecular Formula: C39H53F2N7O7
• Molecular Weight: 769.89 g/mol
• Exact Mass: 769.40
• IUPAC Name: (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCNC(=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/C39H53F2N7O7/c1-24(43-5)36(52)46-31(38(54)55)13-14-33(50)44-16-17-45-37(53)30(42)15-18-48(34(51)23-49)35(39(2,3)4)32-19-26(28-20-27(40)11-12-29(28)41)22-47(32)21-25-9-7-6-8-10-25/h6-12,19-20,22,24,30-31,35,43,49H,13-18,21,23,42H2,1-5H3,(H,44,50)(H,45,53)(H,46,52)(H,54,55)/t24-,30-,31-,35-/m0/s1
• InChIKey: MOVIDDTYAJCJKT-HGHUVQMKSA-N
• XLogP: 2.30
• TPSA: 208.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.89
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	7
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)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid (CID 134175332) is (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid is CN[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCNC(=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)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is MOVIDDTYAJCJKT-HGHUVQMKSA-N. The full InChI is InChI=1S/C39H53F2N7O7/c1-24(43-5)36(52)46-31(38(54)55)13-14-33(50)44-16-17-45-37(53)30(42)15-18-48(34(51)23-49)35(39(2,3)4)32-19-26(28-20-27(40)11-12-29(28)41)22-47(32)21-25-9-7-6-8-10-25/h6-12,19-20,22,24,30-31,35,43,49H,13-18,21,23,42H2,1-5H3,(H,44,50)(H,45,53)(H,46,52)(H,54,55)/t24-,30-,31-,35-/m0/s1.

What are the key properties of (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 769.89 g/mol, XLogP of 2.30, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[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-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134175332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).