(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide

C22H25ClN4O2 — CID 131636467

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc21
InChIInChI=1S/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20-/m0/s1
InChIKeyUAMDKBMLZPEFEW-PMACEKPBSA-N
MW412.92 g/mol
LogP2.25
Rot. Bonds5

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 131636467) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide
PubChem CID131636467
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc21
InChIInChI=1S/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20-/m0/s1
InChIKeyUAMDKBMLZPEFEW-PMACEKPBSA-N
XLogP2.25
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(Benzylsulfonyl)glycyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947159
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25011732
(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
m-Chlorobenzylamide, 2
CID 44237081
(2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One
CID 53357987
5-chloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 11681778
5,6-dichloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646019
m-Chlorobenzylamide, 7
CID 44237086
D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide
CID 71449446
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(isoindolin-1-yl)acetamide
CID 10232787
N-((R)-3-(4-chlorophenyl)-1-(4-(1-(2-chlorophenyl)-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(isoindolin-1-yl)acetamide
CID 10304794

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide (CID 131636467) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc21.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is UAMDKBMLZPEFEW-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131636467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).