tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H39N3O4 — CID 18213938

About tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213938) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213938
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C36H39N3O4/c1-24-12-8-11-17-30(24)32(33(40)37-28-19-18-26-15-9-10-16-27(26)23-28)39(29-20-21-29)34(41)31(22-25-13-6-5-7-14-25)38-35(42)43-36(2,3)4/h5-19,23,29,31-32H,20-22H2,1-4H3,(H,37,40)(H,38,42)
• InChIKey: PPQZAXRXZYIAIK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213938) is tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1.

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

The InChIKey is PPQZAXRXZYIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-24-12-8-11-17-30(24)32(33(40)37-28-19-18-26-15-9-10-16-27(26)23-28)39(29-20-21-29)34(41)31(22-25-13-6-5-7-14-25)38-35(42)43-36(2,3)4/h5-19,23,29,31-32H,20-22H2,1-4H3,(H,37,40)(H,38,42).

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

tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 577.73 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).