(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide

C29H41N5O4S2 — CID 11192575

IUPAC(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C29H41N5O4S2/c30-29-32-23-14-13-22(17-26(23)39-29)18-31-27(35)25-12-7-15-34(25)28(36)24(16-20-8-3-1-4-9-20)33-40(37,38)19-21-10-5-2-6-11-21/h2,5-6,10-11,20,22,24-25,33H,1,3-4,7-9,12-19H2,(H2,30,32)(H,31,35)/t22?,24-,25+/m1/s1
InChIKeyJDKGHSDOPNBKNF-GOGAEGRDSA-N
MW587.81 g/mol
LogP3.40
Rot. Bonds10

About (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11192575) has the molecular formula C29H41N5O4S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11192575
Molecular FormulaC29H41N5O4S2
Molecular Weight587.81 g/mol
Exact Mass587.26
IUPAC Name(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2
InChIInChI=1S/C29H41N5O4S2/c30-29-32-23-14-13-22(17-26(23)39-29)18-31-27(35)25-12-7-15-34(25)28(36)24(16-20-8-3-1-4-9-20)33-40(37,38)19-21-10-5-2-6-11-21/h2,5-6,10-11,20,22,24-25,33H,1,3-4,7-9,12-19H2,(H2,30,32)(H,31,35)/t22?,24-,25+/m1/s1
InChIKeyJDKGHSDOPNBKNF-GOGAEGRDSA-N
XLogP3.40
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.81
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride
CID 10280815
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
1-[(2R)-3-cyclohexyl-2-(ethylamino)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide;ethane
CID 142095860
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 135718553
(2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67768813
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 67747875
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
2-[2-(benzylsulfonylamino)-3-[2-[[1-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]-3-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]sulfonylacetic acid
CID 163602703
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide (CID 11192575) is (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide is Nc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2.
What is the InChIKey of (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JDKGHSDOPNBKNF-GOGAEGRDSA-N. The full InChI is InChI=1S/C29H41N5O4S2/c30-29-32-23-14-13-22(17-26(23)39-29)18-31-27(35)25-12-7-15-34(25)28(36)24(16-20-8-3-1-4-9-20)33-40(37,38)19-21-10-5-2-6-11-21/h2,5-6,10-11,20,22,24-25,33H,1,3-4,7-9,12-19H2,(H2,30,32)(H,31,35)/t22?,24-,25+/m1/s1.
What are the key properties of (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 587.81 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11192575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).