(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C29H34N4O — CID 171138270

IUPAC(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(CC=Cc3ccccc3)C2)c1
InChIInChI=1S/C29H34N4O/c1-22-12-13-23(2)26(16-22)20-31-27-17-28(29(34)32-19-25-10-6-14-30-18-25)33(21-27)15-7-11-24-8-4-3-5-9-24/h3-14,16,18,27-28,31H,15,17,19-21H2,1-2H3,(H,32,34)/t27-,28-/m0/s1
InChIKeyAMUMBKAQKBEFCZ-NSOVKSMOSA-N
MW454.62 g/mol
LogP4.26
Rot. Bonds9

About (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 171138270) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID171138270
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(CC=Cc3ccccc3)C2)c1
InChIInChI=1S/C29H34N4O/c1-22-12-13-23(2)26(16-22)20-31-27-17-28(29(34)32-19-25-10-6-14-30-18-25)33(21-27)15-7-11-24-8-4-3-5-9-24/h3-14,16,18,27-28,31H,15,17,19-21H2,1-2H3,(H,32,34)/t27-,28-/m0/s1
InChIKeyAMUMBKAQKBEFCZ-NSOVKSMOSA-N
XLogP4.26
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118758770
(2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118757133
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 72920956
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 171138270) is (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(CC=Cc3ccccc3)C2)c1.
What is the InChIKey of (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is AMUMBKAQKBEFCZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H34N4O/c1-22-12-13-23(2)26(16-22)20-31-27-17-28(29(34)32-19-25-10-6-14-30-18-25)33(21-27)15-7-11-24-8-4-3-5-9-24/h3-14,16,18,27-28,31H,15,17,19-21H2,1-2H3,(H,32,34)/t27-,28-/m0/s1.
What are the key properties of (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 171138270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).