tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C37H50N4O5 — CID 18066016

About tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066016) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066016
• Molecular Formula: C37H50N4O5
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.38
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C
• InChI: InChI=1S/C37H50N4O5/c1-7-8-9-10-13-22-41(35(44)31(20-21-32(38)42)40-36(45)46-37(4,5)6)33(30-19-16-25(2)23-26(30)3)34(43)39-29-18-17-27-14-11-12-15-28(27)24-29/h11-12,14-19,23-24,31,33H,7-10,13,20-22H2,1-6H3,(H2,38,42)(H,39,43)(H,40,45)
• InChIKey: BMVYYOVGAXENMF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066016) is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is BMVYYOVGAXENMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-7-8-9-10-13-22-41(35(44)31(20-21-32(38)42)40-36(45)46-37(4,5)6)33(30-19-16-25(2)23-26(30)3)34(43)39-29-18-17-27-14-11-12-15-28(27)24-29/h11-12,14-19,23-24,31,33H,7-10,13,20-22H2,1-6H3,(H2,38,42)(H,39,43)(H,40,45).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 630.83 g/mol, XLogP of 7.09, 15 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-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).