tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H47N3O5 — CID 18046421

About tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046421) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046421
• Molecular Formula: C29H47N3O5
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.35
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C29H47N3O5/c1-9-11-20(5)30-26(34)25(21-14-15-24(33)19(4)17-21)32(22-12-10-13-22)27(35)23(16-18(2)3)31-28(36)37-29(6,7)8/h14-15,17-18,20,22-23,25,33H,9-13,16H2,1-8H3,(H,30,34)(H,31,36)
• InChIKey: JGJIFQKPVUVZHN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	5.37
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-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046421) is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JGJIFQKPVUVZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-9-11-20(5)30-26(34)25(21-14-15-24(33)19(4)17-21)32(22-12-10-13-22)27(35)23(16-18(2)3)31-28(36)37-29(6,7)8/h14-15,17-18,20,22-23,25,33H,9-13,16H2,1-8H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 517.71 g/mol, XLogP of 5.37, 11 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-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).