(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide

C27H35ClN4O7S — CID 100552996

About (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100552996) has the molecular formula C27H35ClN4O7S and a molecular weight of 595.12 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100552996
• Molecular Formula: C27H35ClN4O7S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.19
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C27H35ClN4O7S/c1-4-23(27(34)29-20-11-6-5-7-12-20)30(17-19-10-8-9-13-22(19)28)26(33)18-31(40(3,37)38)24-16-21(32(35)36)14-15-25(24)39-2/h8-10,13-16,20,23H,4-7,11-12,17-18H2,1-3H3,(H,29,34)/t23-/m1/s1
• InChIKey: ROWBYYCMTLMMPW-HSZRJFAPSA-N
• XLogP: 4.28
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	4.28
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)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100552996) is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The InChIKey is ROWBYYCMTLMMPW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35ClN4O7S/c1-4-23(27(34)29-20-11-6-5-7-12-20)30(17-19-10-8-9-13-22(19)28)26(33)18-31(40(3,37)38)24-16-21(32(35)36)14-15-25(24)39-2/h8-10,13-16,20,23H,4-7,11-12,17-18H2,1-3H3,(H,29,34)/t23-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 595.12 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100552996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).