[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate

C29H29NO4 — CID 177457651

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
SMILESCC(C)(C)OC(=O)NC(CC#CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO4/c1-29(2,3)34-28(32)30-25(22-14-7-4-8-15-22)20-13-21-26(23-16-9-5-10-17-23)33-27(31)24-18-11-6-12-19-24/h4-12,14-19,25-26H,20H2,1-3H3,(H,30,32)
InChIKeyJAYJQHCZHQYSJS-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.24
Rot. Bonds6

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate (PubChem CID 177457651) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
PubChem CID177457651
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
SMILESCC(C)(C)OC(=O)NC(CC#CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO4/c1-29(2,3)34-28(32)30-25(22-14-7-4-8-15-22)20-13-21-26(23-16-9-5-10-17-23)33-27(31)24-18-11-6-12-19-24/h4-12,14-19,25-26H,20H2,1-3H3,(H,30,32)
InChIKeyJAYJQHCZHQYSJS-UHFFFAOYSA-N
XLogP6.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
CID 102046918
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate (CID 177457651) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate is CC(C)(C)OC(=O)NC(CC#CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate?
The InChIKey is JAYJQHCZHQYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-29(2,3)34-28(32)30-25(22-14-7-4-8-15-22)20-13-21-26(23-16-9-5-10-17-23)33-27(31)24-18-11-6-12-19-24/h4-12,14-19,25-26H,20H2,1-3H3,(H,30,32).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate has a molecular weight of 455.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate is sourced from PubChem (CID 177457651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).