tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H49N3O5 — CID 18043159

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043159) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043159
• Molecular Formula: C34H49N3O5
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.37
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C34H49N3O5/c1-9-11-12-13-14-22-37(32(39)29(24(3)4)36-33(40)42-34(5,6)7)30(26-17-15-16-25(10-2)23-26)31(38)35-27-18-20-28(41-8)21-19-27/h10,15-21,23-24,29-30H,2,9,11-14,22H2,1,3-8H3,(H,35,38)(H,36,40)
• InChIKey: DGTUOWOQXYVHNH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
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-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043159) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGTUOWOQXYVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-9-11-12-13-14-22-37(32(39)29(24(3)4)36-33(40)42-34(5,6)7)30(26-17-15-16-25(10-2)23-26)31(38)35-27-18-20-28(41-8)21-19-27/h10,15-21,23-24,29-30H,2,9,11-14,22H2,1,3-8H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 579.78 g/mol, XLogP of 7.37, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).