tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H47N3O6 — CID 18037549

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037549) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037549
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C32H47N3O6/c1-8-9-10-11-12-19-35(30(38)27(21-36)34-31(39)41-32(4,5)6)28(24-14-13-22(2)23(3)20-24)29(37)33-25-15-17-26(40-7)18-16-25/h13-18,20,27-28,36H,8-12,19,21H2,1-7H3,(H,33,37)(H,34,39)
• InChIKey: FDVYSNJTIHWHLM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037549) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is FDVYSNJTIHWHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-8-9-10-11-12-19-35(30(38)27(21-36)34-31(39)41-32(4,5)6)28(24-14-13-22(2)23(3)20-24)29(37)33-25-15-17-26(40-7)18-16-25/h13-18,20,27-28,36H,8-12,19,21H2,1-7H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 569.74 g/mol, XLogP of 5.68, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).