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

C22H24ClN3O4S — CID 118491000

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1c2ccccc2CS1(=O)=O
InChIInChI=1S/C22H24ClN3O4S/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-31(20,29)30/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/m0/s1
InChIKeyMUJNRQSOVQJBPK-XJDOXCRVSA-N
MW461.97 g/mol
LogP2.08
Rot. Bonds5

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

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 118491000) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
PubChem CID118491000
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1c2ccccc2CS1(=O)=O
InChIInChI=1S/C22H24ClN3O4S/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-31(20,29)30/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/m0/s1
InChIKeyMUJNRQSOVQJBPK-XJDOXCRVSA-N
XLogP2.08
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(Benzylsulfonyl)glycyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947159
(2s)-N-[[2-(Aminomethyl)-5-Chloro-Phenyl]methyl]-1-[(2r)-5-Carbamimidamido-2-(Phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-Carboxamide
CID 44144381
N-(Benzylsulfonyl)-3-Cyclohexyl-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 46899738
N-(Benzylsulfonyl)-D-Valyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947161
N-(Benzylsulfonyl)-D-Leucyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 57411954
N-(Benzylsulfonyl)-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947160
(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 137797022
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44344125
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-(2-amino-ethyl)-5-chloro-benzylamide
CID 44344185
BnSO2-D-Phe(3,4-diCl)-Pro-NHBn
CID 10793236
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,3-dihydro-1H-isoindole-1-carbonyl)pyrrolidine-2-carboxamide
CID 74221593
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide
CID 131636467

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide (CID 118491000) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1c2ccccc2CS1(=O)=O.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is MUJNRQSOVQJBPK-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-31(20,29)30/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,2-dioxo-1,3-dihydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118491000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).