5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid

C22H36N2O14S4 — CID 175352929

IUPAC5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid
SMILESCC(NC(=O)C(Cc1ccsc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(=O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C22H36N2O14S4/c1-11(20(29)37-9-14-16(25)17(26)18(27)21(30)38-14)24-19(28)13(7-12-3-5-39-10-12)8-22(40(31)32,41(33)34)15(23)4-6-42(2,35)36/h3,5,10-11,13-18,21,25-27,30H,4,6-9,23H2,1-2H3,(H,24,28)(H,31,32)(H,33,34)
InChIKeyAVEXNNLQBFZESD-UHFFFAOYSA-N
MW680.80 g/mol
LogP-2.95
Rot. Bonds15

About 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid

5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid (PubChem CID 175352929) has the molecular formula C22H36N2O14S4 and a molecular weight of 680.80 g/mol. Its IUPAC name is 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid.

Molecular Properties

Compound Name5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid
PubChem CID175352929
Molecular FormulaC22H36N2O14S4
Molecular Weight680.80 g/mol
Exact Mass680.10
IUPAC Name5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid
SMILESCC(NC(=O)C(Cc1ccsc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(=O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C22H36N2O14S4/c1-11(20(29)37-9-14-16(25)17(26)18(27)21(30)38-14)24-19(28)13(7-12-3-5-39-10-12)8-22(40(31)32,41(33)34)15(23)4-6-42(2,35)36/h3,5,10-11,13-18,21,25-27,30H,4,6-9,23H2,1-2H3,(H,24,28)(H,31,32)(H,33,34)
InChIKeyAVEXNNLQBFZESD-UHFFFAOYSA-N
XLogP-2.95
TPSA280.31 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 5-2.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid?
The IUPAC name of 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid (CID 175352929) is 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid.
What is the SMILES notation for 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid?
The canonical SMILES for 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid is CC(NC(=O)C(Cc1ccsc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(=O)OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid?
The InChIKey is AVEXNNLQBFZESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O14S4/c1-11(20(29)37-9-14-16(25)17(26)18(27)21(30)38-14)24-19(28)13(7-12-3-5-39-10-12)8-22(40(31)32,41(33)34)15(23)4-6-42(2,35)36/h3,5,10-11,13-18,21,25-27,30H,4,6-9,23H2,1-2H3,(H,24,28)(H,31,32)(H,33,34).
What are the key properties of 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid?
5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid has a molecular weight of 680.80 g/mol, XLogP of -2.95, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid is sourced from PubChem (CID 175352929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).