6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate

C24H42N4O14S3 — CID 89093233

IUPAC6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCCCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCON(O)O)cc21
InChIInChI=1S/C24H42N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20,31-34H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyUKTMNEQKIRXWJM-IJHRGXPZSA-N
MW706.81 g/mol
LogP3.37
Rot. Bonds20

About 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate

6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate (PubChem CID 89093233) has the molecular formula C24H42N4O14S3 and a molecular weight of 706.81 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
PubChem CID89093233
Molecular FormulaC24H42N4O14S3
Molecular Weight706.81 g/mol
Exact Mass706.19
IUPAC Name6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCCCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCON(O)O)cc21
InChIInChI=1S/C24H42N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20,31-34H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyUKTMNEQKIRXWJM-IJHRGXPZSA-N
XLogP3.37
TPSA242.01 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?
The IUPAC name of 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate (CID 89093233) is 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate.
What is the SMILES notation for 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?
The canonical SMILES for 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate is CCN(C(=O)OCCCCCCON(O)O)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCON(O)O)cc21.
What is the InChIKey of 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?
The InChIKey is UKTMNEQKIRXWJM-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H42N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20,31-34H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1.
What are the key properties of 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?
6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate has a molecular weight of 706.81 g/mol, XLogP of 3.37, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 89093233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).