(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid

C22H28N6O4S6 — CID 58451813

IUPAC(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESO=C[C@H](CS)NSSCCNC(=O)c1cccnc1-c1ncccc1C(=O)NCCSN[C@@H](CS)C(=O)S
InChIInChI=1S/C22H28N6O4S6/c29-11-14(12-33)27-38-37-10-8-26-21(31)16-4-2-6-24-19(16)18-15(3-1-5-23-18)20(30)25-7-9-36-28-17(13-34)22(32)35/h1-6,11,14,17,27-28,33-34H,7-10,12-13H2,(H,25,30)(H,26,31)(H,32,35)/t14-,17+/m1/s1
InChIKeyQWRFZOBVJSTULR-PBHICJAKSA-N
MW632.91 g/mol
LogP1.98
Rot. Bonds18

About (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid

(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid (PubChem CID 58451813) has the molecular formula C22H28N6O4S6 and a molecular weight of 632.91 g/mol. Its IUPAC name is (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid
PubChem CID58451813
Molecular FormulaC22H28N6O4S6
Molecular Weight632.91 g/mol
Exact Mass632.05
IUPAC Name(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESO=C[C@H](CS)NSSCCNC(=O)c1cccnc1-c1ncccc1C(=O)NCCSN[C@@H](CS)C(=O)S
InChIInChI=1S/C22H28N6O4S6/c29-11-14(12-33)27-38-37-10-8-26-21(31)16-4-2-6-24-19(16)18-15(3-1-5-23-18)20(30)25-7-9-36-28-17(13-34)22(32)35/h1-6,11,14,17,27-28,33-34H,7-10,12-13H2,(H,25,30)(H,26,31)(H,32,35)/t14-,17+/m1/s1
InChIKeyQWRFZOBVJSTULR-PBHICJAKSA-N
XLogP1.98
TPSA142.18 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.91
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[2-[[6-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2,3,4,7-tetrahydrocyclopenta[b][1,4]dioxepine-8-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid
CID 58451815
N-(2-methylsulfanylethyl)-2-[3-(2-methylsulfanylethylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 58451928
3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425025
2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 170601971
N-(2-fluoroethyl)-2-pyrimidin-4-ylpyridine-3-carboxamide
CID 167093374
2-fluoro-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 107358720
methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
CID 147479342
N-(2-methylsulfanylethyl)-2-(propylamino)pyridine-3-carboxamide
CID 63961240
2-bromo-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 103755462
2-chloro-N-[(3R)-3-hydroxybutyl]pyridine-3-carboxamide
CID 86323911
2-(difluoromethylsulfanyl)-N-(2-phenylsulfanylethyl)pyridine-3-carboxamide
CID 78810821
2-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 114188299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid?
The IUPAC name of (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid (CID 58451813) is (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid?
The canonical SMILES for (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid is O=C[C@H](CS)NSSCCNC(=O)c1cccnc1-c1ncccc1C(=O)NCCSN[C@@H](CS)C(=O)S.
What is the InChIKey of (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid?
The InChIKey is QWRFZOBVJSTULR-PBHICJAKSA-N. The full InChI is InChI=1S/C22H28N6O4S6/c29-11-14(12-33)27-38-37-10-8-26-21(31)16-4-2-6-24-19(16)18-15(3-1-5-23-18)20(30)25-7-9-36-28-17(13-34)22(32)35/h1-6,11,14,17,27-28,33-34H,7-10,12-13H2,(H,25,30)(H,26,31)(H,32,35)/t14-,17+/m1/s1.
What are the key properties of (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid?
(2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid has a molecular weight of 632.91 g/mol, XLogP of 1.98, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[2-[3-[2-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]ethylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]ethylsulfanylamino]-3-sulfanylpropanethioic S-acid is sourced from PubChem (CID 58451813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).