(3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid

C37H45BrF2N6O9 — CID 140836130

About (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid (PubChem CID 140836130) has the molecular formula C37H45BrF2N6O9 and a molecular weight of 835.70 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid
• PubChem CID: 140836130
• Molecular Formula: C37H45BrF2N6O9
• Molecular Weight: 835.70 g/mol
• Exact Mass: 834.24
• IUPAC Name: (3S)-4-amino-3-[[(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]-(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](CN(C(=O)CBr)[C@@H](CC(=O)O)C(N)=O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C37H45BrF2N6O9/c1-37(2,3)33(28-13-22(24-14-23(39)9-10-25(24)40)18-44(28)17-21-7-5-4-6-8-21)45(31(49)20-47)12-11-26(41)35(53)43-27(36(54)55)19-46(30(48)16-38)29(34(42)52)15-32(50)51/h4-10,13-14,18,26-27,29,33,47H,11-12,15-17,19-20,41H2,1-3H3,(H2,42,52)(H,43,53)(H,50,51)(H,54,55)/t26-,27+,29-,33-/m0/s1
• InChIKey: OCYLCFMHQWXFAM-JQLWZVHWSA-N
• XLogP: 2.23
• TPSA: 238.59 Ų
• H-Bond Donors: 6
• 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	2.23
H-Bond Donors ≤ 5	6
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-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid (CID 140836130) is (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(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]-(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](CN(C(=O)CBr)[C@@H](CC(=O)O)C(N)=O)C(=O)O)C(=O)CO.

What is the InChIKey of (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid?

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

What are the key properties of (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid has a molecular weight of 835.70 g/mol, XLogP of 2.23, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(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]-(2-bromoacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 140836130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).