(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H32ClFN2O6S — CID 137487197

IUPAC(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(C#Cc4cccc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34)/t13-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyYENFYTNPYPIDHA-AVFIRZODSA-N
MW555.07 g/mol
LogP0.76
Rot. Bonds5

About (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487197) has the molecular formula C26H32ClFN2O6S and a molecular weight of 555.07 g/mol. Its IUPAC name is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487197
Molecular FormulaC26H32ClFN2O6S
Molecular Weight555.07 g/mol
Exact Mass554.17
IUPAC Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(C#Cc4cccc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34)/t13-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyYENFYTNPYPIDHA-AVFIRZODSA-N
XLogP0.76
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487197) is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(C#Cc4cccc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is YENFYTNPYPIDHA-AVFIRZODSA-N. The full InChI is InChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34)/t13-,16-,18+,19-,20?,21?,22?,23+,24?,26?/m0/s1.
What are the key properties of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 555.07 g/mol, XLogP of 0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).