2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid

C31H30ClF3N4O5 — CID 162015668

About 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid

2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid (PubChem CID 162015668) has the molecular formula C31H30ClF3N4O5 and a molecular weight of 631.05 g/mol. Its IUPAC name is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
• PubChem CID: 162015668
• Molecular Formula: C31H30ClF3N4O5
• Molecular Weight: 631.05 g/mol
• Exact Mass: 630.19
• IUPAC Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
• SMILES: CCC[C@@H](CC(=O)N1CC(NOc2cc(F)cc(F)c2)=NCC(Cc2cc(Cl)ccc2F)C1=O)c1ccc(C(=O)O)c(N)c1
• InChI: InChI=1S/C31H30ClF3N4O5/c1-2-3-17(18-4-6-25(31(42)43)27(36)10-18)11-29(40)39-16-28(38-44-24-13-22(33)12-23(34)14-24)37-15-20(30(39)41)8-19-9-21(32)5-7-26(19)35/h4-7,9-10,12-14,17,20H,2-3,8,11,15-16,36H2,1H3,(H,37,38)(H,42,43)/t17-,20?/m0/s1
• InChIKey: YUBNQRBUFJZAFZ-DIMJTDRSSA-N
• XLogP: 5.52
• TPSA: 134.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid?

The IUPAC name of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid (CID 162015668) is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid.

What is the SMILES notation for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid?

The canonical SMILES for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid is CCC[C@@H](CC(=O)N1CC(NOc2cc(F)cc(F)c2)=NCC(Cc2cc(Cl)ccc2F)C1=O)c1ccc(C(=O)O)c(N)c1.

What is the InChIKey of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid?

The InChIKey is YUBNQRBUFJZAFZ-DIMJTDRSSA-N. The full InChI is InChI=1S/C31H30ClF3N4O5/c1-2-3-17(18-4-6-25(31(42)43)27(36)10-18)11-29(40)39-16-28(38-44-24-13-22(33)12-23(34)14-24)37-15-20(30(39)41)8-19-9-21(32)5-7-26(19)35/h4-7,9-10,12-14,17,20H,2-3,8,11,15-16,36H2,1H3,(H,37,38)(H,42,43)/t17-,20?/m0/s1.

What are the key properties of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid?

2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid has a molecular weight of 631.05 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid is sourced from PubChem (CID 162015668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).