tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C31H52N4O5 — CID 18065695

About tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065695) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065695
• Molecular Formula: C31H52N4O5
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.39
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C31H52N4O5/c1-10-11-16-33-28(37)27(24-18-21(4)17-22(5)19-24)35(23(6)13-12-20(2)3)29(38)25(14-15-26(32)36)34-30(39)40-31(7,8)9/h17-20,23,25,27H,10-16H2,1-9H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: NVVSYDDLIAHRGA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.07
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-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065695) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is CCCCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NVVSYDDLIAHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O5/c1-10-11-16-33-28(37)27(24-18-21(4)17-22(5)19-24)35(23(6)13-12-20(2)3)29(38)25(14-15-26(32)36)34-30(39)40-31(7,8)9/h17-20,23,25,27H,10-16H2,1-9H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 560.78 g/mol, XLogP of 5.07, 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-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).