tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

C30H42N4O5 — CID 18062939

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062939) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062939
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C30H42N4O5/c1-7-17-34(28(37)24(15-16-25(31)35)33-29(38)39-30(4,5)6)26(23-18-20(2)13-14-21(23)3)27(36)32-19-22-11-9-8-10-12-22/h8-14,18,24,26H,7,15-17,19H2,1-6H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: VYLPRGLFFFZGKA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.06
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-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062939) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C.

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

The InChIKey is VYLPRGLFFFZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-7-17-34(28(37)24(15-16-25(31)35)33-29(38)39-30(4,5)6)26(23-18-20(2)13-14-21(23)3)27(36)32-19-22-11-9-8-10-12-22/h8-14,18,24,26H,7,15-17,19H2,1-6H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 4.06, 12 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-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).