tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H45N3O4 — CID 18216227

About tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216227) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216227
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C31H45N3O4/c1-8-10-19-32-28(35)27(25-18-14-15-22(3)20-25)34(23(4)9-2)29(36)26(21-24-16-12-11-13-17-24)33-30(37)38-31(5,6)7/h11-18,20,23,26-27H,8-10,19,21H2,1-7H3,(H,32,35)(H,33,37)
• InChIKey: CIQKHQXKECJIKF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.72
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-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216227) is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CIQKHQXKECJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-8-10-19-32-28(35)27(25-18-14-15-22(3)20-25)34(23(4)9-2)29(36)26(21-24-16-12-11-13-17-24)33-30(37)38-31(5,6)7/h11-18,20,23,26-27H,8-10,19,21H2,1-7H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 5.72, 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-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).