tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C29H46N4O5 — CID 18063223

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063223) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063223
• Molecular Formula: C29H46N4O5
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C29H46N4O5/c1-18(2)33(27(36)23(15-16-24(30)34)32-28(37)38-29(5,6)7)25(22-17-19(3)13-14-20(22)4)26(35)31-21-11-9-8-10-12-21/h13-14,17-18,21,23,25H,8-12,15-16H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: UJZHEAIYISOSQA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063223) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is UJZHEAIYISOSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-18(2)33(27(36)23(15-16-24(30)34)32-28(37)38-29(5,6)7)25(22-17-19(3)13-14-20(22)4)26(35)31-21-11-9-8-10-12-21/h13-14,17-18,21,23,25H,8-12,15-16H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).