tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H42N4O4 — CID 18213573

About tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213573) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213573
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N4O4/c1-8-13-23(4)33-28(36)27(26-21(2)14-12-15-22(26)3)35(19-18-32)29(37)25(20-24-16-10-9-11-17-24)34-30(38)39-31(5,6)7/h9-12,14-17,23,25,27H,8,13,19-20H2,1-7H3,(H,33,36)(H,34,38)
• InChIKey: ILFAWLJAYFRNBA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213573) is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ILFAWLJAYFRNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-8-13-23(4)33-28(36)27(26-21(2)14-12-15-22(26)3)35(19-18-32)29(37)25(20-24-16-10-9-11-17-24)34-30(38)39-31(5,6)7/h9-12,14-17,23,25,27H,8,13,19-20H2,1-7H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).