tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H48ClN3O4 — CID 18043157

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043157) has the molecular formula C34H48ClN3O4 and a molecular weight of 598.23 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043157
• Molecular Formula: C34H48ClN3O4
• Molecular Weight: 598.23 g/mol
• Exact Mass: 597.33
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C34H48ClN3O4/c1-9-11-12-13-14-21-38(32(40)28(23(3)4)37-33(41)42-34(6,7)8)30(26-19-16-18-25(10-2)22-26)31(39)36-29-24(5)17-15-20-27(29)35/h10,15-20,22-23,28,30H,2,9,11-14,21H2,1,3-8H3,(H,36,39)(H,37,41)
• InChIKey: ZVMWVVHONKUHBU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.23
LogP ≤ 5	8.32
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-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043157) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZVMWVVHONKUHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN3O4/c1-9-11-12-13-14-21-38(32(40)28(23(3)4)37-33(41)42-34(6,7)8)30(26-19-16-18-25(10-2)22-26)31(39)36-29-24(5)17-15-20-27(29)35/h10,15-20,22-23,28,30H,2,9,11-14,21H2,1,3-8H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 598.23 g/mol, XLogP of 8.32, 14 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-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).