benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H35N3O3 — CID 56569206

IUPACbenzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)=CCN1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-21(2)13-16-30-17-14-24(15-18-30)28-26(31)25(19-22-9-5-3-6-10-22)29-27(32)33-20-23-11-7-4-8-12-23/h3-13,24-25H,14-20H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyNOSKKCRBAQBZBD-VWLOTQADSA-N
MW449.60 g/mol
LogP4.07
Rot. Bonds9

About benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56569206) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID56569206
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namebenzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)=CCN1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-21(2)13-16-30-17-14-24(15-18-30)28-26(31)25(19-22-9-5-3-6-10-22)29-27(32)33-20-23-11-7-4-8-12-23/h3-13,24-25H,14-20H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyNOSKKCRBAQBZBD-VWLOTQADSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68540477
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
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CID 92959220
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56569206) is benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)=CCN1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NOSKKCRBAQBZBD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-21(2)13-16-30-17-14-24(15-18-30)28-26(31)25(19-22-9-5-3-6-10-22)29-27(32)33-20-23-11-7-4-8-12-23/h3-13,24-25H,14-20H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56569206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).