tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H46ClN3O5 — CID 18037472

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037472) has the molecular formula C32H46ClN3O5 and a molecular weight of 588.19 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037472
• Molecular Formula: C32H46ClN3O5
• Molecular Weight: 588.19 g/mol
• Exact Mass: 587.31
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-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)Nc1c(C)cccc1Cl)c1ccc(CC)cc1
• InChI: InChI=1S/C32H46ClN3O5/c1-7-9-10-11-12-20-36(30(39)26(21-37)34-31(40)41-32(4,5)6)28(24-18-16-23(8-2)17-19-24)29(38)35-27-22(3)14-13-15-25(27)33/h13-19,26,28,37H,7-12,20-21H2,1-6H3,(H,34,40)(H,35,38)
• InChIKey: PCGRJBJOTZWMJC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.19
LogP ≤ 5	6.58
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-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037472) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-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)Nc1c(C)cccc1Cl)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is PCGRJBJOTZWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O5/c1-7-9-10-11-12-20-36(30(39)26(21-37)34-31(40)41-32(4,5)6)28(24-18-16-23(8-2)17-19-24)29(38)35-27-22(3)14-13-15-25(27)33/h13-19,26,28,37H,7-12,20-21H2,1-6H3,(H,34,40)(H,35,38).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 588.19 g/mol, XLogP of 6.58, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).