tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H41N3O4 — CID 18215376

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215376) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215376
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)c1
• InChI: InChI=1S/C34H41N3O4/c1-23-13-12-18-27(19-23)30(31(38)35-22-26-16-10-7-11-17-26)37(29-20-24(29)2)32(39)28(21-25-14-8-6-9-15-25)36-33(40)41-34(3,4)5/h6-19,24,28-30H,20-22H2,1-5H3,(H,35,38)(H,36,40)
• InChIKey: XNDBIYCNOZXVEN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215376) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is XNDBIYCNOZXVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-23-13-12-18-27(19-23)30(31(38)35-22-26-16-10-7-11-17-26)37(29-20-24(29)2)32(39)28(21-25-14-8-6-9-15-25)36-33(40)41-34(3,4)5/h6-19,24,28-30H,20-22H2,1-5H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).