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

C34H51N3O4 — CID 18217324

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

tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217324) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217324
• Molecular Formula: C34H51N3O4
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.39
• IUPAC Name: tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C34H51N3O4/c1-8-9-16-23-35-31(38)30(28-19-14-11-15-20-28)37(26(4)22-21-25(2)3)32(39)29(24-27-17-12-10-13-18-27)36-33(40)41-34(5,6)7/h10-15,17-20,25-26,29-30H,8-9,16,21-24H2,1-7H3,(H,35,38)(H,36,40)
• InChIKey: LLDVZVWRMQXGIC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	6.82
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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217324) is tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LLDVZVWRMQXGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4/c1-8-9-16-23-35-31(38)30(28-19-14-11-15-20-28)37(26(4)22-21-25(2)3)32(39)29(24-27-17-12-10-13-18-27)36-33(40)41-34(5,6)7/h10-15,17-20,25-26,29-30H,8-9,16,21-24H2,1-7H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 6.82, 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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).