benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate

C42H44N4O6 — CID 15978897

IUPACbenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H44N4O6/c47-39(37-15-7-9-27-45(37)41(49)51-29-33-11-3-1-4-12-33)43-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)44-40(48)38-16-8-10-28-46(38)42(50)52-30-34-13-5-2-6-14-34/h1-6,11-14,17-26,37-38H,7-10,15-16,27-30H2,(H,43,47)(H,44,48)/b18-17+/t37-,38-/m0/s1
InChIKeyDLPJOWSYSZOWFN-GAQPVYIVSA-N
MW700.84 g/mol
LogP8.12
Rot. Bonds10

About benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate

benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 15978897) has the molecular formula C42H44N4O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID15978897
Molecular FormulaC42H44N4O6
Molecular Weight700.84 g/mol
Exact Mass700.33
IUPAC Namebenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H44N4O6/c47-39(37-15-7-9-27-45(37)41(49)51-29-33-11-3-1-4-12-33)43-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)44-40(48)38-16-8-10-28-46(38)42(50)52-30-34-13-5-2-6-14-34/h1-6,11-14,17-26,37-38H,7-10,15-16,27-30H2,(H,43,47)(H,44,48)/b18-17+/t37-,38-/m0/s1
InChIKeyDLPJOWSYSZOWFN-GAQPVYIVSA-N
XLogP8.12
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 15978897) is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is DLPJOWSYSZOWFN-GAQPVYIVSA-N. The full InChI is InChI=1S/C42H44N4O6/c47-39(37-15-7-9-27-45(37)41(49)51-29-33-11-3-1-4-12-33)43-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)44-40(48)38-16-8-10-28-46(38)42(50)52-30-34-13-5-2-6-14-34/h1-6,11-14,17-26,37-38H,7-10,15-16,27-30H2,(H,43,47)(H,44,48)/b18-17+/t37-,38-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 700.84 g/mol, XLogP of 8.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 15978897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).