tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H47N3O4 — CID 18216588

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216588) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216588
• Molecular Formula: C34H47N3O4
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.36
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)CCC)N(CCCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H47N3O4/c1-8-11-17-23-37(30(31(38)35-25(4)18-9-2)28-22-16-15-21-27(28)10-3)32(39)29(24-26-19-13-12-14-20-26)36-33(40)41-34(5,6)7/h3,12-16,19-22,25,29-30H,8-9,11,17-18,23-24H2,1-2,4-7H3,(H,35,38)(H,36,40)
• InChIKey: ZZPJAZRNPCLJFM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216588) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)CCC)N(CCCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ZZPJAZRNPCLJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-8-11-17-23-37(30(31(38)35-25(4)18-9-2)28-22-16-15-21-27(28)10-3)32(39)29(24-26-19-13-12-14-20-26)36-33(40)41-34(5,6)7/h3,12-16,19-22,25,29-30H,8-9,11,17-18,23-24H2,1-2,4-7H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 561.77 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).