tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H44ClN3O4 — CID 18047582

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047582) has the molecular formula C31H44ClN3O4 and a molecular weight of 558.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047582
• Molecular Formula: C31H44ClN3O4
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.30
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C31H44ClN3O4/c1-8-9-13-19-35(29(37)25(20-21(2)3)33-30(38)39-31(5,6)7)27(23-16-11-10-12-17-23)28(36)34-26-22(4)15-14-18-24(26)32/h10-12,14-18,21,25,27H,8-9,13,19-20H2,1-7H3,(H,33,38)(H,34,36)
• InChIKey: HKEYVYMUTKHGKS-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	7.29
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)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047582) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HKEYVYMUTKHGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O4/c1-8-9-13-19-35(29(37)25(20-21(2)3)33-30(38)39-31(5,6)7)27(23-16-11-10-12-17-23)28(36)34-26-22(4)15-14-18-24(26)32/h10-12,14-18,21,25,27H,8-9,13,19-20H2,1-7H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 558.16 g/mol, XLogP of 7.29, 12 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)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).