(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C23H39F3N2O6S — CID 168819771

IUPAC(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)C(C)C(F)(F)F)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H39F3N2O6S/c1-10(2)7-12-5-6-33-19-13(8-12)9-27-15(19)21(32)28-14(11(3)23(24,25)26)20-17(30)16(29)18(31)22(34-20)35-4/h10-20,22,27,29-31H,5-9H2,1-4H3,(H,28,32)/t11?,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1
InChIKeyIOYQBNWHCVHYGR-MVTXNBKVSA-N
MW528.63 g/mol
LogP1.27
Rot. Bonds7

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 168819771) has the molecular formula C23H39F3N2O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID168819771
Molecular FormulaC23H39F3N2O6S
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)C(C)C(F)(F)F)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H39F3N2O6S/c1-10(2)7-12-5-6-33-19-13(8-12)9-27-15(19)21(32)28-14(11(3)23(24,25)26)20-17(30)16(29)18(31)22(34-20)35-4/h10-20,22,27,29-31H,5-9H2,1-4H3,(H,28,32)/t11?,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1
InChIKeyIOYQBNWHCVHYGR-MVTXNBKVSA-N
XLogP1.27
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 168819771) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)C(C)C(F)(F)F)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is IOYQBNWHCVHYGR-MVTXNBKVSA-N. The full InChI is InChI=1S/C23H39F3N2O6S/c1-10(2)7-12-5-6-33-19-13(8-12)9-27-15(19)21(32)28-14(11(3)23(24,25)26)20-17(30)16(29)18(31)22(34-20)35-4/h10-20,22,27,29-31H,5-9H2,1-4H3,(H,28,32)/t11?,12-,13-,14+,15-,16+,17?,18+,19+,20+,22?/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 1.27, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R)-3,3,3-trifluoro-2-methyl-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 168819771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).