tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H39N3O5 — CID 18034921

About tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034921) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034921
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C32H39N3O5/c1-20-15-21(2)17-24(16-20)28(29(37)33-25-14-13-22-9-6-7-10-23(22)18-25)35(26-11-8-12-26)30(38)27(19-36)34-31(39)40-32(3,4)5/h6-7,9-10,13-18,26-28,36H,8,11-12,19H2,1-5H3,(H,33,37)(H,34,39)
• InChIKey: UFNGHRVORNNCJM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034921) is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CCC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is UFNGHRVORNNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-20-15-21(2)17-24(16-20)28(29(37)33-25-14-13-22-9-6-7-10-23(22)18-25)35(26-11-8-12-26)30(38)27(19-36)34-31(39)40-32(3,4)5/h6-7,9-10,13-18,26-28,36H,8,11-12,19H2,1-5H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).