tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H43N3O4 — CID 18214880

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214880) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18214880
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C33H43N3O4/c1-7-25-18-14-15-21-27(25)29(30(37)34-26-19-12-9-13-20-26)36(23(2)3)31(38)28(22-24-16-10-8-11-17-24)35-32(39)40-33(4,5)6/h1,8,10-11,14-18,21,23,26,28-29H,9,12-13,19-20,22H2,2-6H3,(H,34,37)(H,35,39)
• InChIKey: SNNNQWOMCDMBPI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214880) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SNNNQWOMCDMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-7-25-18-14-15-21-27(25)29(30(37)34-26-19-12-9-13-20-26)36(23(2)3)31(38)28(22-24-16-10-8-11-17-24)35-32(39)40-33(4,5)6/h1,8,10-11,14-18,21,23,26,28-29H,9,12-13,19-20,22H2,2-6H3,(H,34,37)(H,35,39).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 545.72 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).