tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H33N3O4 — CID 18213053

About tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213053) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213053
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C34H33N3O4/c1-5-37(32(39)29(22-24-14-8-6-9-15-24)36-33(40)41-34(2,3)4)30(26-17-10-7-11-18-26)31(38)35-28-21-20-25-16-12-13-19-27(25)23-28/h1,6-21,23,29-30H,22H2,2-4H3,(H,35,38)(H,36,40)
• InChIKey: YFWMOMPLRQXGNF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213053) is tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is YFWMOMPLRQXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-5-37(32(39)29(22-24-14-8-6-9-15-24)36-33(40)41-34(2,3)4)30(26-17-10-7-11-18-26)31(38)35-28-21-20-25-16-12-13-19-27(25)23-28/h1,6-21,23,29-30H,22H2,2-4H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).