(3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid

C37H45BrF2N6O9 — CID 130469237

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

(3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid (PubChem CID 130469237) has the molecular formula C37H45BrF2N6O9 and a molecular weight of 835.70 g/mol. Its IUPAC name is (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid
• PubChem CID: 130469237
• Molecular Formula: C37H45BrF2N6O9
• Molecular Weight: 835.70 g/mol
• Exact Mass: 834.24
• IUPAC Name: (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CBr)C(=O)O)C(=O)CO
• InChI: InChI=1S/C37H45BrF2N6O9/c1-37(2,3)33(29-13-22(24-14-23(39)9-10-25(24)40)19-45(29)18-21-7-5-4-6-8-21)46(31(49)20-47)12-11-26(41)34(52)44-28(36(54)55)17-42-35(53)27(15-32(50)51)43-30(48)16-38/h4-10,13-14,19,26-28,33,47H,11-12,15-18,20,41H2,1-3H3,(H,42,53)(H,43,48)(H,44,52)(H,50,51)(H,54,55)/t26-,27-,28+,33-/m0/s1
• InChIKey: XOVVNRLIPFGAHH-ZQOCDUSVSA-N
• XLogP: 2.15
• TPSA: 233.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid (CID 130469237) is (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is XOVVNRLIPFGAHH-ZQOCDUSVSA-N. The full InChI is InChI=1S/C37H45BrF2N6O9/c1-37(2,3)33(29-13-22(24-14-23(39)9-10-25(24)40)19-45(29)18-21-7-5-4-6-8-21)46(31(49)20-47)12-11-26(41)34(52)44-28(36(54)55)17-42-35(53)27(15-32(50)51)43-30(48)16-38/h4-10,13-14,19,26-28,33,47H,11-12,15-18,20,41H2,1-3H3,(H,42,53)(H,43,48)(H,44,52)(H,50,51)(H,54,55)/t26-,27-,28+,33-/m0/s1.

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

(3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid has a molecular weight of 835.70 g/mol, XLogP of 2.15, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-carboxyethyl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 130469237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).