tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C29H48N4O6 — CID 18065231

About tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065231) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065231
• Molecular Formula: C29H48N4O6
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.36
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C29H48N4O6/c1-10-12-19(4)31-25(36)24(20-13-15-22(34)18(3)17-20)33(29(8,9)11-2)26(37)21(14-16-23(30)35)32-27(38)39-28(5,6)7/h13,15,17,19,21,24,34H,10-12,14,16H2,1-9H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: AWBSQSDGYYSBOW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065231) is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is AWBSQSDGYYSBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-10-12-19(4)31-25(36)24(20-13-15-22(34)18(3)17-20)33(29(8,9)11-2)26(37)21(14-16-23(30)35)32-27(38)39-28(5,6)7/h13,15,17,19,21,24,34H,10-12,14,16H2,1-9H3,(H2,30,35)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 548.73 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).