methyl 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-bromo-4-oxobutanoate

C37H47BrF2N6O7 — CID 121428775

About methyl 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-bromo-4-oxobutanoate

methyl 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-bromo-4-oxobutanoate (PubChem CID 121428775) has the molecular formula C37H47BrF2N6O7 and a molecular weight of 805.72 g/mol. Its IUPAC name is methyl 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-bromo-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 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-bromo-4-oxobutanoate
• PubChem CID: 121428775
• Molecular Formula: C37H47BrF2N6O7
• Molecular Weight: 805.72 g/mol
• Exact Mass: 804.27
• IUPAC Name: methyl 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-bromo-4-oxobutanoate
• SMILES: COC(=O)C(Br)CC(=O)NCC(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C37H47BrF2N6O7/c1-37(2,3)34(30-16-24(26-17-25(39)10-11-28(26)40)21-45(30)20-23-8-6-5-7-9-23)46(33(50)22-47)15-12-29(41)35(51)43-14-13-42-32(49)19-44-31(48)18-27(38)36(52)53-4/h5-11,16-17,21,27,29,34,47H,12-15,18-20,22,41H2,1-4H3,(H,42,49)(H,43,51)(H,44,48)/t27?,29-,34-/m0/s1
• InChIKey: UMLHDRGRKWKJHE-AZQXOVCZSA-N
• XLogP: 2.78
• TPSA: 185.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
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 methyl 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-bromo-4-oxobutanoate?

The IUPAC name of methyl 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-bromo-4-oxobutanoate (CID 121428775) is methyl 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-bromo-4-oxobutanoate.

What is the SMILES notation for methyl 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-bromo-4-oxobutanoate?

The canonical SMILES for methyl 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-bromo-4-oxobutanoate is COC(=O)C(Br)CC(=O)NCC(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of methyl 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-bromo-4-oxobutanoate?

The InChIKey is UMLHDRGRKWKJHE-AZQXOVCZSA-N. The full InChI is InChI=1S/C37H47BrF2N6O7/c1-37(2,3)34(30-16-24(26-17-25(39)10-11-28(26)40)21-45(30)20-23-8-6-5-7-9-23)46(33(50)22-47)15-12-29(41)35(51)43-14-13-42-32(49)19-44-31(48)18-27(38)36(52)53-4/h5-11,16-17,21,27,29,34,47H,12-15,18-20,22,41H2,1-4H3,(H,42,49)(H,43,51)(H,44,48)/t27?,29-,34-/m0/s1.

What are the key properties of methyl 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-bromo-4-oxobutanoate?

methyl 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-bromo-4-oxobutanoate has a molecular weight of 805.72 g/mol, XLogP of 2.78, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-bromo-4-oxobutanoate is sourced from PubChem (CID 121428775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).