tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H41N3O5 — CID 18213708

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213708) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213708
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)cc1
• InChI: InChI=1S/C30H41N3O5/c1-7-12-21(3)31-27(35)26(23-15-17-24(34)18-16-23)33(19-8-2)28(36)25(20-22-13-10-9-11-14-22)32-29(37)38-30(4,5)6/h8-11,13-18,21,25-26,34H,2,7,12,19-20H2,1,3-6H3,(H,31,35)(H,32,37)
• InChIKey: CBLRBQMPVPRCCZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213708) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CBLRBQMPVPRCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-7-12-21(3)31-27(35)26(23-15-17-24(34)18-16-23)33(19-8-2)28(36)25(20-22-13-10-9-11-14-22)32-29(37)38-30(4,5)6/h8-11,13-18,21,25-26,34H,2,7,12,19-20H2,1,3-6H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 523.67 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).