(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

C31H36N4O — CID 66749838

IUPAC(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc(/C=C/[C@@H]3CCCN3)cc2)c2ccccc2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C31H36N4O/c36-31(30-9-5-21-33-30)34-28-18-15-26(16-19-28)23-35(29-7-2-1-3-8-29)22-25-12-10-24(11-13-25)14-17-27-6-4-20-32-27/h1-3,7-8,10-19,27,30,32-33H,4-6,9,20-23H2,(H,34,36)/b17-14+/t27-,30-/m0/s1
InChIKeyHCYQZLJNVUNEEV-GWNGGWQJSA-N
MW480.66 g/mol
LogP5.35
Rot. Bonds9

About (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66749838) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID66749838
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc(/C=C/[C@@H]3CCCN3)cc2)c2ccccc2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C31H36N4O/c36-31(30-9-5-21-33-30)34-28-18-15-26(16-19-28)23-35(29-7-2-1-3-8-29)22-25-12-10-24(11-13-25)14-17-27-6-4-20-32-27/h1-3,7-8,10-19,27,30,32-33H,4-6,9,20-23H2,(H,34,36)/b17-14+/t27-,30-/m0/s1
InChIKeyHCYQZLJNVUNEEV-GWNGGWQJSA-N
XLogP5.35
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;N-[4-[[N-[[4-(pyrrolidine-2-carbonylamino)phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 90855570
N-[4-[[N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 140555660
N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119298239
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
(2R)-N-[4-(aminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 143190903
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]piperidine-2-carboxamide
CID 119286338
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
(2R)-N-[4-(dimethylamino)phenyl]pyrrolidine-2-carboxamide
CID 103813174
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
N-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]pyrrolidine-2-carboxamide
CID 174592116
(2R)-N-(4-phenoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119671696

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 66749838) is (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(CN(Cc2ccc(/C=C/[C@@H]3CCCN3)cc2)c2ccccc2)cc1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HCYQZLJNVUNEEV-GWNGGWQJSA-N. The full InChI is InChI=1S/C31H36N4O/c36-31(30-9-5-21-33-30)34-28-18-15-26(16-19-28)23-35(29-7-2-1-3-8-29)22-25-12-10-24(11-13-25)14-17-27-6-4-20-32-27/h1-3,7-8,10-19,27,30,32-33H,4-6,9,20-23H2,(H,34,36)/b17-14+/t27-,30-/m0/s1.
What are the key properties of (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[N-[[4-[(E)-2-[(2S)-pyrrolidin-2-yl]ethenyl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66749838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).