tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate

C41H59N5O7 — CID 159740241

About tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate

tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate (PubChem CID 159740241) has the molecular formula C41H59N5O7 and a molecular weight of 733.95 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate
• PubChem CID: 159740241
• Molecular Formula: C41H59N5O7
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.44
• IUPAC Name: tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate
• SMILES: [C-]#[N+]CCCN(CCCN(CCCN(CCCC#N)C(=O)CCc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1
• InChI: InChI=1S/C41H59N5O7/c1-32-14-15-33(30-36(32)51-7)17-20-39(48)45(25-11-23-43-5)27-13-29-46(40(49)53-41(2,3)4)28-12-26-44(24-10-9-22-42)38(47)21-18-34-16-19-35(50-6)37(31-34)52-8/h14-16,19,30-31H,9-13,17-18,20-21,23-29H2,1-4,6-8H3
• InChIKey: MJOADTSVOYTWQL-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 126.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate (CID 159740241) is tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate is [C-]#[N+]CCCN(CCCN(CCCN(CCCC#N)C(=O)CCc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1.

What is the InChIKey of tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate?

The InChIKey is MJOADTSVOYTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N5O7/c1-32-14-15-33(30-36(32)51-7)17-20-39(48)45(25-11-23-43-5)27-13-29-46(40(49)53-41(2,3)4)28-12-26-44(24-10-9-22-42)38(47)21-18-34-16-19-35(50-6)37(31-34)52-8/h14-16,19,30-31H,9-13,17-18,20-21,23-29H2,1-4,6-8H3.

What are the key properties of tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate?

tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate has a molecular weight of 733.95 g/mol, XLogP of 6.87, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-cyanopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propyl]-N-[3-[3-isocyanopropyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]carbamate is sourced from PubChem (CID 159740241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).