benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate

C24H24N2O5 — CID 101360039

IUPACbenzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate
SMILESC#CCN(C(=O)OCc1ccccc1)N(C(=O)CCC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-3-5-16-22(27)26(24(29)31-19-21-14-10-7-11-15-21)25(17-4-2)23(28)30-18-20-12-8-6-9-13-20/h2-3,6-15H,1,5,16-19H2
InChIKeyAUXMFOHYHAHUPP-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.30
Rot. Bonds8

About benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate

benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate (PubChem CID 101360039) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate.

Molecular Properties

Compound Namebenzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate
PubChem CID101360039
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namebenzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate
SMILESC#CCN(C(=O)OCc1ccccc1)N(C(=O)CCC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-3-5-16-22(27)26(24(29)31-19-21-14-10-7-11-15-21)25(17-4-2)23(28)30-18-20-12-8-6-9-13-20/h2-3,6-15H,1,5,16-19H2
InChIKeyAUXMFOHYHAHUPP-UHFFFAOYSA-N
XLogP4.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
N-[(1S)-1-phenylethyl]-N-prop-2-ynylpent-4-enamide
CID 11817337
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 2-oxonon-8-enoate
CID 150291557

Frequently Asked Questions

What is the IUPAC name of benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate?
The IUPAC name of benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate (CID 101360039) is benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate.
What is the SMILES notation for benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate?
The canonical SMILES for benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate is C#CCN(C(=O)OCc1ccccc1)N(C(=O)CCC=C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate?
The InChIKey is AUXMFOHYHAHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-5-16-22(27)26(24(29)31-19-21-14-10-7-11-15-21)25(17-4-2)23(28)30-18-20-12-8-6-9-13-20/h2-3,6-15H,1,5,16-19H2.
What are the key properties of benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate?
benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate has a molecular weight of 420.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate is sourced from PubChem (CID 101360039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).