tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C32H45ClN4O5 — CID 18054467

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054467) has the molecular formula C32H45ClN4O5 and a molecular weight of 601.19 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054467
• Molecular Formula: C32H45ClN4O5
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1
• InChI: InChI=1S/C32H45ClN4O5/c1-7-8-9-10-11-18-37(30(40)25(20-26(34)38)35-31(41)42-32(4,5)6)28(23-16-12-14-21(2)19-23)29(39)36-27-22(3)15-13-17-24(27)33/h12-17,19,25,28H,7-11,18,20H2,1-6H3,(H2,34,38)(H,35,41)(H,36,39)
• InChIKey: QBVRNEDSCONFES-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	6.20
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-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054467) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QBVRNEDSCONFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O5/c1-7-8-9-10-11-18-37(30(40)25(20-26(34)38)35-31(41)42-32(4,5)6)28(23-16-12-14-21(2)19-23)29(39)36-27-22(3)15-13-17-24(27)33/h12-17,19,25,28H,7-11,18,20H2,1-6H3,(H2,34,38)(H,35,41)(H,36,39).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 601.19 g/mol, XLogP of 6.20, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).