(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

C30H36N4O7S — CID 125103983

About (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125103983) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125103983
• Molecular Formula: C30H36N4O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.23
• IUPAC Name: (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O7S/c1-30(2,3)31-29(36)27(18-22-11-7-6-8-12-22)32(20-23-13-9-16-26(17-23)41-4)28(35)21-33(42(5,39)40)24-14-10-15-25(19-24)34(37)38/h6-17,19,27H,18,20-21H2,1-5H3,(H,31,36)/t27-/m1/s1
• InChIKey: XNBJDSMIRQYUAC-HHHXNRCGSA-N
• XLogP: 3.92
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 125103983) is (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is XNBJDSMIRQYUAC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-30(2,3)31-29(36)27(18-22-11-7-6-8-12-22)32(20-23-13-9-16-26(17-23)41-4)28(35)21-33(42(5,39)40)24-14-10-15-25(19-24)34(37)38/h6-17,19,27H,18,20-21H2,1-5H3,(H,31,36)/t27-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 596.71 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125103983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).