tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C35H48N4O5 — CID 18065643

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065643) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065643
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C35H48N4O5/c1-10-26-16-18-27(19-17-26)31(32(41)38-30-23(4)12-11-13-24(30)5)39(25(6)15-14-22(2)3)33(42)28(20-21-29(36)40)37-34(43)44-35(7,8)9/h1,11-13,16-19,22,25,28,31H,14-15,20-21H2,2-9H3,(H2,36,40)(H,37,43)(H,38,41)
• InChIKey: KWCMAJQSRLQQIE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065643) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-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-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is KWCMAJQSRLQQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-10-26-16-18-27(19-17-26)31(32(41)38-30-23(4)12-11-13-24(30)5)39(25(6)15-14-22(2)3)33(42)28(20-21-29(36)40)37-34(43)44-35(7,8)9/h1,11-13,16-19,22,25,28,31H,14-15,20-21H2,2-9H3,(H2,36,40)(H,37,43)(H,38,41).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 604.79 g/mol, XLogP of 5.78, 13 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-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).