(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

C33H40N4O7S — CID 125090178

About (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125090178) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125090178
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C33H40N4O7S/c1-24-17-18-28(37(40)41)21-30(24)36(45(3,42)43)23-32(38)35(22-26-13-10-16-29(19-26)44-2)31(20-25-11-6-4-7-12-25)33(39)34-27-14-8-5-9-15-27/h4,6-7,10-13,16-19,21,27,31H,5,8-9,14-15,20,22-23H2,1-3H3,(H,34,39)/t31-/m1/s1
• InChIKey: YVHWJTFCNYYYDH-WJOKGBTCSA-N
• XLogP: 4.77
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.77
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-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 125090178) is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is YVHWJTFCNYYYDH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-24-17-18-28(37(40)41)21-30(24)36(45(3,42)43)23-32(38)35(22-26-13-10-16-29(19-26)44-2)31(20-25-11-6-4-7-12-25)33(39)34-27-14-8-5-9-15-27/h4,6-7,10-13,16-19,21,27,31H,5,8-9,14-15,20,22-23H2,1-3H3,(H,34,39)/t31-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 636.77 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125090178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).