(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C31H38N4O8S — CID 100614892

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100614892) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 100614892
• Molecular Formula: C31H38N4O8S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.24
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H38N4O8S/c1-7-22(3)32-31(37)23(4)33(19-24-9-13-26(42-5)14-10-24)30(36)20-34(25-11-15-27(43-6)16-12-25)44(40,41)28-17-8-21(2)29(18-28)35(38)39/h8-18,22-23H,7,19-20H2,1-6H3,(H,32,37)/t22-,23-/m1/s1
• InChIKey: XJANODMGWKSTAP-DHIUTWEWSA-N
• XLogP: 4.45
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100614892) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The InChIKey is XJANODMGWKSTAP-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-7-22(3)32-31(37)23(4)33(19-24-9-13-26(42-5)14-10-24)30(36)20-34(25-11-15-27(43-6)16-12-25)44(40,41)28-17-8-21(2)29(18-28)35(38)39/h8-18,22-23H,7,19-20H2,1-6H3,(H,32,37)/t22-,23-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 626.73 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100614892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).