(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C51H43N5O7S — CID 6732443

About (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6732443) has the molecular formula C51H43N5O7S and a molecular weight of 870.00 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 6732443
• Molecular Formula: C51H43N5O7S
• Molecular Weight: 870.00 g/mol
• Exact Mass: 869.29
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)c1ccccc1
• InChI: InChI=1S/C51H43N5O7S/c1-31(32-15-5-2-6-16-32)52-50(61)55-39-23-13-11-21-37(39)51(48(55)60)41(46(58)54-49-53-38-22-12-14-24-40(38)64-49)43-47(59)63-44(34-19-9-4-10-20-34)42(33-17-7-3-8-18-33)56(43)45(51)35-25-27-36(28-26-35)62-30-29-57/h2-28,31,41-45,57H,29-30H2,1H3,(H,52,61)(H,53,54,58)/t31-,41-,42-,43-,44+,45+,51-/m1/s1
• InChIKey: DLVMEPGSQHGXEP-JFYRWKSMSA-N
• XLogP: 8.44
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.00
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6732443) is (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)c1ccccc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is DLVMEPGSQHGXEP-JFYRWKSMSA-N. The full InChI is InChI=1S/C51H43N5O7S/c1-31(32-15-5-2-6-16-32)52-50(61)55-39-23-13-11-21-37(39)51(48(55)60)41(46(58)54-49-53-38-22-12-14-24-40(38)64-49)43-47(59)63-44(34-19-9-4-10-20-34)42(33-17-7-3-8-18-33)56(43)45(51)35-25-27-36(28-26-35)62-30-29-57/h2-28,31,41-45,57H,29-30H2,1H3,(H,52,61)(H,53,54,58)/t31-,41-,42-,43-,44+,45+,51-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 870.00 g/mol, XLogP of 8.44, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6732443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).