(4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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

C25H45N3O6S — CID 161410435

About (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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

(4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 161410435) has the molecular formula C25H45N3O6S and a molecular weight of 515.72 g/mol. Its IUPAC name is (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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: (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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: 161410435
• Molecular Formula: C25H45N3O6S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.30
• IUPAC Name: (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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
• SMILES: CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](C4CCN(C)CC4)CCO[C@H]32)C(C)C)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C25H45N3O6S/c1-13(2)17(23-20(30)19(29)21(31)25(34-23)35-4)27-24(32)18-22-16(12-26-18)11-15(7-10-33-22)14-5-8-28(3)9-6-14/h13-23,25-26,29-31H,5-12H2,1-4H3,(H,27,32)/t15-,16-,17+,18-,19?,20?,21+,22+,23+,25?/m0/s1
• InChIKey: VVJXQWMRQHJWPT-LUQYVXKQSA-N
• XLogP: 0.02
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 161410435) is (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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](C4CCN(C)CC4)CCO[C@H]32)C(C)C)C(O)C(O)[C@H]1O.

What is the InChIKey of (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 VVJXQWMRQHJWPT-LUQYVXKQSA-N. The full InChI is InChI=1S/C25H45N3O6S/c1-13(2)17(23-20(30)19(29)21(31)25(34-23)35-4)27-24(32)18-22-16(12-26-18)11-15(7-10-33-22)14-5-8-28(3)9-6-14/h13-23,25-26,29-31H,5-12H2,1-4H3,(H,27,32)/t15-,16-,17+,18-,19?,20?,21+,22+,23+,25?/m0/s1.

What are the key properties of (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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?

(4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 515.72 g/mol, XLogP of 0.02, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,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 161410435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).