(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

C29H31Cl2N3O6 — CID 100696608

About (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100696608) has the molecular formula C29H31Cl2N3O6 and a molecular weight of 588.49 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100696608
• Molecular Formula: C29H31Cl2N3O6
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.16
• IUPAC Name: (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C29H31Cl2N3O6/c1-3-4-14-32-29(36)26(16-20-8-6-5-7-9-20)33(18-21-10-12-23(30)24(31)15-21)28(35)19-40-22-11-13-25(34(37)38)27(17-22)39-2/h5-13,15,17,26H,3-4,14,16,18-19H2,1-2H3,(H,32,36)/t26-/m1/s1
• InChIKey: SKQCQRFELGNHFO-AREMUKBSSA-N
• XLogP: 5.85
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (CID 100696608) is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.

What is the InChIKey of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is SKQCQRFELGNHFO-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6/c1-3-4-14-32-29(36)26(16-20-8-6-5-7-9-20)33(18-21-10-12-23(30)24(31)15-21)28(35)19-40-22-11-13-25(34(37)38)27(17-22)39-2/h5-13,15,17,26H,3-4,14,16,18-19H2,1-2H3,(H,32,36)/t26-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 588.49 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).