(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

C25H33ClN4O4S — CID 56947161

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyPWCVAVZHMMVMMM-XZOQPEGZSA-N
MW521.08 g/mol
LogP2.55
Rot. Bonds10

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 56947161) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID56947161
Molecular FormulaC25H33ClN4O4S
Molecular Weight521.08 g/mol
Exact Mass520.19
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyPWCVAVZHMMVMMM-XZOQPEGZSA-N
XLogP2.55
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 52.55
H-Bond Donors ≤ 53
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-Leucyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 57411954
(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
N-(Benzylsulfonyl)-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947160
N-(2-Aminomethyl-5-chloro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10097039
(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 137797022
(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
CID 140430655
N-[2-(2-Amino-ethyl)-5-chloro-benzyl]-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10436126
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(5,5-dimethyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44408154
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44408173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 56947161) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PWCVAVZHMMVMMM-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 521.08 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 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-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).