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

C32H43N3O4 — CID 18213753

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213753) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213753
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-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)c1cccc(C=C)c1
• InChI: InChI=1S/C32H43N3O4/c1-8-15-23(4)33-29(36)28(26-19-14-18-24(10-3)21-26)35(20-9-2)30(37)27(22-25-16-12-11-13-17-25)34-31(38)39-32(5,6)7/h9-14,16-19,21,23,27-28H,2-3,8,15,20,22H2,1,4-7H3,(H,33,36)(H,34,38)
• InChIKey: LKTLPWTVRSEUQT-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213753) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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)c1cccc(C=C)c1.

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

The InChIKey is LKTLPWTVRSEUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-8-15-23(4)33-29(36)28(26-19-14-18-24(10-3)21-26)35(20-9-2)30(37)27(22-25-16-12-11-13-17-25)34-31(38)39-32(5,6)7/h9-14,16-19,21,23,27-28H,2-3,8,15,20,22H2,1,4-7H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 533.71 g/mol, XLogP of 5.83, 13 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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).