tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H40N4O4 — CID 18044671

About tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044671) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18044671
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1C
• InChI: InChI=1S/C33H40N4O4/c1-21(2)18-28(36-32(40)41-33(5,6)7)31(39)37(17-16-34)29(26-13-12-22(3)23(4)19-26)30(38)35-27-15-14-24-10-8-9-11-25(24)20-27/h8-15,19-21,28-29H,17-18H2,1-7H3,(H,35,38)(H,36,40)
• InChIKey: QBZQJDAZPIYMAZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.43
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-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044671) is tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is QBZQJDAZPIYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-21(2)18-28(36-32(40)41-33(5,6)7)31(39)37(17-16-34)29(26-13-12-22(3)23(4)19-26)30(38)35-27-15-14-24-10-8-9-11-25(24)20-27/h8-15,19-21,28-29H,17-18H2,1-7H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 556.71 g/mol, XLogP of 6.43, 9 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-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).