benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate

C30H38N4O6 — CID 19926176

IUPACbenzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCCC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)33-27(31)23-13-11-21(12-14-23)18-25(35)34-17-7-10-24(19-34)28(37)32-16-15-26(36)39-20-22-8-5-4-6-9-22/h4-6,8-9,11-14,24H,7,10,15-20H2,1-3H3,(H,32,37)(H2,31,33,38)
InChIKeyWSFNIADHLOVYHI-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.36
Rot. Bonds9

About benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate

benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 19926176) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
PubChem CID19926176
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Namebenzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCCC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)33-27(31)23-13-11-21(12-14-23)18-25(35)34-17-7-10-24(19-34)28(37)32-16-15-26(36)39-20-22-8-5-4-6-9-22/h4-6,8-9,11-14,24H,7,10,15-20H2,1-3H3,(H,32,37)(H2,31,33,38)
InChIKeyWSFNIADHLOVYHI-UHFFFAOYSA-N
XLogP3.36
TPSA140.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 10047813
benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
CID 10482933
4-O-benzyl 1-O-tert-butyl (2S)-2-[[(3R)-1-(4-ethylhexanoyl)piperidine-3-carbonyl]amino]butanedioate
CID 89154134
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181
N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 154780462
N'-(4-chlorobenzoyl)-1-(2-phenylacetyl)piperidine-3-carbohydrazide
CID 46407573
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-[[3-(phenylmethoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 95345541
N-(4-methylsulfanylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607476

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate (CID 19926176) is benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate is CC(C)(C)OC(=O)/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCCC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate?
The InChIKey is WSFNIADHLOVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)33-27(31)23-13-11-21(12-14-23)18-25(35)34-17-7-10-24(19-34)28(37)32-16-15-26(36)39-20-22-8-5-4-6-9-22/h4-6,8-9,11-14,24H,7,10,15-20H2,1-3H3,(H,32,37)(H2,31,33,38).
What are the key properties of benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate?
benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 550.66 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 19926176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).