tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C37H55N3O5 — CID 18212328

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18212328) has the molecular formula C37H55N3O5 and a molecular weight of 621.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18212328
• Molecular Formula: C37H55N3O5
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.41
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCCCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H55N3O5/c1-8-11-12-13-14-15-24-40(33(34(42)38-27(4)17-9-2)30-19-16-18-28(10-3)25-30)35(43)32(39-36(44)45-37(5,6)7)26-29-20-22-31(41)23-21-29/h10,16,18-23,25,27,32-33,41H,3,8-9,11-15,17,24,26H2,1-2,4-7H3,(H,38,42)(H,39,44)
• InChIKey: JIBABZNEAAXWCG-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18212328) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCCCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is JIBABZNEAAXWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O5/c1-8-11-12-13-14-15-24-40(33(34(42)38-27(4)17-9-2)30-19-16-18-28(10-3)25-30)35(43)32(39-36(44)45-37(5,6)7)26-29-20-22-31(41)23-21-29/h10,16,18-23,25,27,32-33,41H,3,8-9,11-15,17,24,26H2,1-2,4-7H3,(H,38,42)(H,39,44).

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 621.86 g/mol, XLogP of 7.71, 18 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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18212328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).