(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

C20H30N4O6S6 — CID 58451815

IUPAC(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
SMILESO=C[C@H](CS)NSSCCNC(=O)C1=C2OCCCOC2=C(C(=O)NCCSN[C@@H](CS)C(=O)S)C1
InChIInChI=1S/C20H30N4O6S6/c25-9-12(10-31)23-36-35-7-3-22-19(27)14-8-13(16-17(14)30-5-1-4-29-16)18(26)21-2-6-34-24-15(11-32)20(28)33/h9,12,15,23-24,31-32H,1-8,10-11H2,(H,21,26)(H,22,27)(H,28,33)/t12-,15+/m1/s1
InChIKeyKJMNIRKNFHXWJW-DOMZBBRYSA-N
MW614.88 g/mol
LogP0.94
Rot. Bonds17

About (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

(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 (PubChem CID 58451815) has the molecular formula C20H30N4O6S6 and a molecular weight of 614.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58451815
Molecular FormulaC20H30N4O6S6
Molecular Weight614.88 g/mol
Exact Mass614.05
IUPAC Name(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
SMILESO=C[C@H](CS)NSSCCNC(=O)C1=C2OCCCOC2=C(C(=O)NCCSN[C@@H](CS)C(=O)S)C1
InChIInChI=1S/C20H30N4O6S6/c25-9-12(10-31)23-36-35-7-3-22-19(27)14-8-13(16-17(14)30-5-1-4-29-16)18(26)21-2-6-34-24-15(11-32)20(28)33/h9,12,15,23-24,31-32H,1-8,10-11H2,(H,21,26)(H,22,27)(H,28,33)/t12-,15+/m1/s1
InChIKeyKJMNIRKNFHXWJW-DOMZBBRYSA-N
XLogP0.94
TPSA134.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 50.94
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C[C@H](CS)NSSCCNC(=O)C1=C2OCCCOC2=C(C(=O)NCCSN[C@@H](CS)C(=O)S)C1.
What is the InChIKey of (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?
The InChIKey is KJMNIRKNFHXWJW-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H30N4O6S6/c25-9-12(10-31)23-36-35-7-3-22-19(27)14-8-13(16-17(14)30-5-1-4-29-16)18(26)21-2-6-34-24-15(11-32)20(28)33/h9,12,15,23-24,31-32H,1-8,10-11H2,(H,21,26)(H,22,27)(H,28,33)/t12-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.88 g/mol, XLogP of 0.94, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58451815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).