(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide

C26H30N4O2 — CID 139553479

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
SMILESC=CC(CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C26H30N4O2/c1-2-23(13-12-19-6-4-3-5-7-19)26(32)30-18-22(16-28)14-24(30)25(31)29-17-21-10-8-20(15-27)9-11-21/h2-11,22-24H,1,12-15,17-18,27H2,(H,29,31)/t22-,23?,24-/m0/s1
InChIKeyZRMBDLKCAXDELR-OTKIHZFJSA-N
MW430.55 g/mol
LogP2.94
Rot. Bonds9

About (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide (PubChem CID 139553479) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
PubChem CID139553479
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
SMILESC=CC(CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C26H30N4O2/c1-2-23(13-12-19-6-4-3-5-7-19)26(32)30-18-22(16-28)14-24(30)25(31)29-17-21-10-8-20(15-27)9-11-21/h2-11,22-24H,1,12-15,17-18,27H2,(H,29,31)/t22-,23?,24-/m0/s1
InChIKeyZRMBDLKCAXDELR-OTKIHZFJSA-N
XLogP2.94
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.94
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

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 167532192
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 139534380
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide (CID 139553479) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide is C=CC(CCc1ccccc1)C(=O)N1C[C@H](C#N)C[C@H]1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRMBDLKCAXDELR-OTKIHZFJSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-23(13-12-19-6-4-3-5-7-19)26(32)30-18-22(16-28)14-24(30)25(31)29-17-21-10-8-20(15-27)9-11-21/h2-11,22-24H,1,12-15,17-18,27H2,(H,29,31)/t22-,23?,24-/m0/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).