(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide

C24H28N4O2 — CID 149017652

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H28N4O2/c25-14-19-9-11-20(12-10-19)16-27-24(30)22-13-21(15-26)17-28(22)23(29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,21-22H,4,7-8,13-14,16-17,25H2,(H,27,30)/t21-,22-/m0/s1
InChIKeyQCVVZMFOJVFOQZ-VXKWHMMOSA-N
MW404.51 g/mol
LogP2.53
Rot. Bonds8

About (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 149017652) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID149017652
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H28N4O2/c25-14-19-9-11-20(12-10-19)16-27-24(30)22-13-21(15-26)17-28(22)23(29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,21-22H,4,7-8,13-14,16-17,25H2,(H,27,30)/t21-,22-/m0/s1
InChIKeyQCVVZMFOJVFOQZ-VXKWHMMOSA-N
XLogP2.53
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
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
[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
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
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
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
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
(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-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide (CID 149017652) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide is N#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is QCVVZMFOJVFOQZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N4O2/c25-14-19-9-11-20(12-10-19)16-27-24(30)22-13-21(15-26)17-28(22)23(29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,21-22H,4,7-8,13-14,16-17,25H2,(H,27,30)/t21-,22-/m0/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.53, 8 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-(4-phenylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 149017652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).