tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H44N4O6 — CID 18063523

About tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063523) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063523
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)ccc1O
• InChI: InChI=1S/C29H44N4O6/c1-18-17-19(13-15-23(18)34)25(26(36)31-20-9-6-5-7-10-20)33(21-11-8-12-21)27(37)22(14-16-24(30)35)32-28(38)39-29(2,3)4/h13,15,17,20-22,25,34H,5-12,14,16H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: PYXPKBAFRAALAP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.73
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-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063523) is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)ccc1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PYXPKBAFRAALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-18-17-19(13-15-23(18)34)25(26(36)31-20-9-6-5-7-10-20)33(21-11-8-12-21)27(37)22(14-16-24(30)35)32-28(38)39-29(2,3)4/h13,15,17,20-22,25,34H,5-12,14,16H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 544.69 g/mol, XLogP of 3.73, 10 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-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).