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

C38H46BrF2N5O9 — CID 161049282

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

(2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid (PubChem CID 161049282) has the molecular formula C38H46BrF2N5O9 and a molecular weight of 834.71 g/mol. Its IUPAC name is (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid
• PubChem CID: 161049282
• Molecular Formula: C38H46BrF2N5O9
• Molecular Weight: 834.71 g/mol
• Exact Mass: 833.24
• IUPAC Name: (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CCC(=O)[C@H](CC(=O)O)NC(=O)CBr)C(=O)O)C(=O)CO
• InChI: InChI=1S/C38H46BrF2N5O9/c1-38(2,3)35(30-15-23(25-16-24(40)9-10-26(25)41)20-45(30)19-22-7-5-4-6-8-22)46(33(50)21-47)14-13-27(42)36(53)44-28(37(54)55)11-12-31(48)29(17-34(51)52)43-32(49)18-39/h4-10,15-16,20,27-29,35,47H,11-14,17-19,21,42H2,1-3H3,(H,43,49)(H,44,53)(H,51,52)(H,54,55)/t27-,28+,29-,35-/m0/s1
• InChIKey: UBXKZDFAQPGOSE-QWQINHBISA-N
• XLogP: 3.38
• TPSA: 221.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.71
LogP ≤ 5	3.38
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 (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid?

The IUPAC name of (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid (CID 161049282) is (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid.

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

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

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

The InChIKey is UBXKZDFAQPGOSE-QWQINHBISA-N. The full InChI is InChI=1S/C38H46BrF2N5O9/c1-38(2,3)35(30-15-23(25-16-24(40)9-10-26(25)41)20-45(30)19-22-7-5-4-6-8-22)46(33(50)21-47)14-13-27(42)36(53)44-28(37(54)55)11-12-31(48)29(17-34(51)52)43-32(49)18-39/h4-10,15-16,20,27-29,35,47H,11-14,17-19,21,42H2,1-3H3,(H,43,49)(H,44,53)(H,51,52)(H,54,55)/t27-,28+,29-,35-/m0/s1.

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

(2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid has a molecular weight of 834.71 g/mol, XLogP of 3.38, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid is sourced from PubChem (CID 161049282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).