(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide

C25H28ClN5O4 — CID 118491008

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(O)c2ccncc2)cn1CO
InChIInChI=1S/C25H28ClN5O4/c26-20-4-3-17(12-27)18(10-20)13-29-24(34)21-2-1-9-31(21)25(35)22-11-19(14-30(22)15-32)23(33)16-5-7-28-8-6-16/h3-8,10-11,14,21,23,32-33H,1-2,9,12-13,15,27H2,(H,29,34)/t21-,23?/m0/s1
InChIKeyXEHJFWBKSQXNTA-BBQAJUCSSA-N
MW497.98 g/mol
LogP1.95
Rot. Bonds8

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118491008) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID118491008
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(O)c2ccncc2)cn1CO
InChIInChI=1S/C25H28ClN5O4/c26-20-4-3-17(12-27)18(10-20)13-29-24(34)21-2-1-9-31(21)25(35)22-11-19(14-30(22)15-32)23(33)16-5-7-28-8-6-16/h3-8,10-11,14,21,23,32-33H,1-2,9,12-13,15,27H2,(H,29,34)/t21-,23?/m0/s1
InChIKeyXEHJFWBKSQXNTA-BBQAJUCSSA-N
XLogP1.95
TPSA133.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118482786
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[1-(hydroxymethyl)-4-pyridin-3-ylpyrrole-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 118491012
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[3-(pyridin-4-ylmethyl)-1,2-dihydropyrrole-3-carbonyl]pyrrolidine-2-carboxamide
CID 118482720
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide (CID 118491008) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(O)c2ccncc2)cn1CO.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XEHJFWBKSQXNTA-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c26-20-4-3-17(12-27)18(10-20)13-29-24(34)21-2-1-9-31(21)25(35)22-11-19(14-30(22)15-32)23(33)16-5-7-28-8-6-16/h3-8,10-11,14,21,23,32-33H,1-2,9,12-13,15,27H2,(H,29,34)/t21-,23?/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).