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

C29H39ClN4O4S — CID 46899738

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
InChIKeySMGIPPNIBFQJBW-SXOMAYOGSA-N
MW575.18 g/mol
LogP3.86
Rot. Bonds11

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

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 46899738) has the molecular formula C29H39ClN4O4S and a molecular weight of 575.18 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID46899738
Molecular FormulaC29H39ClN4O4S
Molecular Weight575.18 g/mol
Exact Mass574.24
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
InChIKeySMGIPPNIBFQJBW-SXOMAYOGSA-N
XLogP3.86
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.18
LogP ≤ 53.86
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)-D-Valyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947161
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
(S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10768464
(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 137797022
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-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide (CID 46899738) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SMGIPPNIBFQJBW-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 575.18 g/mol, XLogP of 3.86, 11 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-cyclohexylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46899738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).