tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

C30H46N4O5 — CID 18063778

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063778) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063778
• Molecular Formula: C30H46N4O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)NC1CCCCC1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C30H46N4O5/c1-18-11-10-12-19(2)25(18)26(27(36)32-21-13-8-7-9-14-21)34(23-17-20(23)3)28(37)22(15-16-24(31)35)33-29(38)39-30(4,5)6/h10-12,20-23,26H,7-9,13-17H2,1-6H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: XPPPKZQUTMVGAZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
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-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063778) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NC1CCCCC1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is XPPPKZQUTMVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-18-11-10-12-19(2)25(18)26(27(36)32-21-13-8-7-9-14-21)34(23-17-20(23)3)28(37)22(15-16-24(31)35)33-29(38)39-30(4,5)6/h10-12,20-23,26H,7-9,13-17H2,1-6H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 542.72 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-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).