tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H51N3O4 — CID 18217457

About tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217457) has the molecular formula C35H51N3O4 and a molecular weight of 577.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217457
• Molecular Formula: C35H51N3O4
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.39
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCC)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
• InChI: InChI=1S/C35H51N3O4/c1-9-11-22-36-32(39)31(29-19-15-18-27(10-2)23-29)38(26(5)21-20-25(3)4)33(40)30(24-28-16-13-12-14-17-28)37-34(41)42-35(6,7)8/h10,12-19,23,25-26,30-31H,2,9,11,20-22,24H2,1,3-8H3,(H,36,39)(H,37,41)
• InChIKey: BTYMGGSHNPXZAD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217457) is tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCC)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.

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

The InChIKey is BTYMGGSHNPXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O4/c1-9-11-22-36-32(39)31(29-19-15-18-27(10-2)23-29)38(26(5)21-20-25(3)4)33(40)30(24-28-16-13-12-14-17-28)37-34(41)42-35(6,7)8/h10,12-19,23,25-26,30-31H,2,9,11,20-22,24H2,1,3-8H3,(H,36,39)(H,37,41).

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

tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 577.81 g/mol, XLogP of 7.08, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).