benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate

C27H29N3O3 — CID 10551237

IUPACbenzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate
SMILESC=CCC(NNC(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H29N3O3/c1-2-12-24(29-30-26(31)23-17-10-5-11-18-23)25(19-21-13-6-3-7-14-21)28-27(32)33-20-22-15-8-4-9-16-22/h2-11,13-18,24-25,29H,1,12,19-20H2,(H,28,32)(H,30,31)/t24?,25-/m0/s1
InChIKeyKQRWEMWNGMEFGM-BBMPLOMVSA-N
MW443.55 g/mol
LogP4.40
Rot. Bonds11

About benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate

benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate (PubChem CID 10551237) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate
PubChem CID10551237
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namebenzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate
SMILESC=CCC(NNC(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H29N3O3/c1-2-12-24(29-30-26(31)23-17-10-5-11-18-23)25(19-21-13-6-3-7-14-21)28-27(32)33-20-22-15-8-4-9-16-22/h2-11,13-18,24-25,29H,1,12,19-20H2,(H,28,32)(H,30,31)/t24?,25-/m0/s1
InChIKeyKQRWEMWNGMEFGM-BBMPLOMVSA-N
XLogP4.40
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
CID 11234457
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate (CID 10551237) is benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate is C=CCC(NNC(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate?
The InChIKey is KQRWEMWNGMEFGM-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-12-24(29-30-26(31)23-17-10-5-11-18-23)25(19-21-13-6-3-7-14-21)28-27(32)33-20-22-15-8-4-9-16-22/h2-11,13-18,24-25,29H,1,12,19-20H2,(H,28,32)(H,30,31)/t24?,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate?
benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 10551237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).