tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H53N3O4 — CID 18217369

About tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217369) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217369
• Molecular Formula: C35H53N3O4
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.40
• IUPAC Name: tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C35H53N3O4/c1-9-10-14-22-36-32(39)31(29-19-15-16-26(4)23-29)38(27(5)21-20-25(2)3)33(40)30(24-28-17-12-11-13-18-28)37-34(41)42-35(6,7)8/h11-13,15-19,23,25,27,30-31H,9-10,14,20-22,24H2,1-8H3,(H,36,39)(H,37,41)
• InChIKey: NZEQNHDXWCHHNG-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	7.13
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-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217369) is tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is NZEQNHDXWCHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-9-10-14-22-36-32(39)31(29-19-15-16-26(4)23-29)38(27(5)21-20-25(2)3)33(40)30(24-28-17-12-11-13-18-28)37-34(41)42-35(6,7)8/h11-13,15-19,23,25,27,30-31H,9-10,14,20-22,24H2,1-8H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).