2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide

C44H44N4O9S4 — CID 134313634

IUPAC2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide
SMILESO=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(C(=O)C2CCCCSC2=S)n(OCc2ccccc2)c1=O)/C1=C/C=C(/C(=O)N2CCSC2=S)CCC(OCc2ccccc2)C1=O
InChIInChI=1S/C44H44N4O9S4/c49-37(31-13-7-8-21-60-43(31)58)35-18-17-32(42(54)48(35)57-24-28-11-5-2-6-12-28)40(52)46-34-26-55-25-33(34)45-39(51)30-16-14-29(41(53)47-20-22-61-44(47)59)15-19-36(38(30)50)56-23-27-9-3-1-4-10-27/h1-6,9-12,14,16-18,31,33-34,36H,7-8,13,15,19-26H2,(H,45,51)(H,46,52)/b29-14+,30-16+/t31?,33-,34+,36?/m0/s1
InChIKeyAUNXUQYNRWQYGK-NUESBVRHSA-N
MW901.12 g/mol
LogP4.80
Rot. Bonds13

About 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide

2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide (PubChem CID 134313634) has the molecular formula C44H44N4O9S4 and a molecular weight of 901.12 g/mol. Its IUPAC name is 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide
PubChem CID134313634
Molecular FormulaC44H44N4O9S4
Molecular Weight901.12 g/mol
Exact Mass900.20
IUPAC Name2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide
SMILESO=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(C(=O)C2CCCCSC2=S)n(OCc2ccccc2)c1=O)/C1=C/C=C(/C(=O)N2CCSC2=S)CCC(OCc2ccccc2)C1=O
InChIInChI=1S/C44H44N4O9S4/c49-37(31-13-7-8-21-60-43(31)58)35-18-17-32(42(54)48(35)57-24-28-11-5-2-6-12-28)40(52)46-34-26-55-25-33(34)45-39(51)30-16-14-29(41(53)47-20-22-61-44(47)59)15-19-36(38(30)50)56-23-27-9-3-1-4-10-27/h1-6,9-12,14,16-18,31,33-34,36H,7-8,13,15,19-26H2,(H,45,51)(H,46,52)/b29-14+,30-16+/t31?,33-,34+,36?/m0/s1
InChIKeyAUNXUQYNRWQYGK-NUESBVRHSA-N
XLogP4.80
TPSA162.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide with MolForge

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Related Compounds

5-[[(3R,4S)-4-[(6-carboxy-2-oxo-1-phenylmethoxypyridine-3-carbonyl)amino]oxolan-3-yl]carbamoyl]-6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
CID 134307091
1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
CID 88864804
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide
CID 155445612
N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrrolidine-1-carboxamide
CID 91830789
2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 26763421
N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-5-carboxamide
CID 91780512
4-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]benzene-1,4-dicarboxamide
CID 91781998
4-(hydroxymethyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91795848
3-(2-oxopiperidin-1-yl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]propanamide
CID 91793611
5-chloro-6-oxo-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1H-pyridine-3-carboxamide
CID 91775793
3-(oxazinan-2-yl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide (CID 134313634) is 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide is O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(C(=O)C2CCCCSC2=S)n(OCc2ccccc2)c1=O)/C1=C/C=C(/C(=O)N2CCSC2=S)CCC(OCc2ccccc2)C1=O.
What is the InChIKey of 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide?
The InChIKey is AUNXUQYNRWQYGK-NUESBVRHSA-N. The full InChI is InChI=1S/C44H44N4O9S4/c49-37(31-13-7-8-21-60-43(31)58)35-18-17-32(42(54)48(35)57-24-28-11-5-2-6-12-28)40(52)46-34-26-55-25-33(34)45-39(51)30-16-14-29(41(53)47-20-22-61-44(47)59)15-19-36(38(30)50)56-23-27-9-3-1-4-10-27/h1-6,9-12,14,16-18,31,33-34,36H,7-8,13,15,19-26H2,(H,45,51)(H,46,52)/b29-14+,30-16+/t31?,33-,34+,36?/m0/s1.
What are the key properties of 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide?
2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide has a molecular weight of 901.12 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(3S,4R)-4-[[(1E,3E)-8-oxo-7-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)cycloocta-1,3-diene-1-carbonyl]amino]oxolan-3-yl]-1-phenylmethoxy-6-(2-sulfanylidenethiepane-3-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 134313634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).