(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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

C59H51N5O7S — CID 6731318

About (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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

(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 6731318) has the molecular formula C59H51N5O7S and a molecular weight of 974.15 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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: (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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: 6731318
• Molecular Formula: C59H51N5O7S
• Molecular Weight: 974.15 g/mol
• Exact Mass: 973.35
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1
• InChI: InChI=1S/C59H51N5O7S/c1-37(40-18-8-3-9-19-40)60-58(69)63-47-33-28-39(27-26-38-16-6-2-7-17-38)36-45(47)59(56(63)68)49(54(66)62-57-61-46-24-14-15-25-48(46)72-57)51-55(67)71-52(42-22-12-5-13-23-42)50(41-20-10-4-11-21-41)64(51)53(59)43-29-31-44(32-30-43)70-35-34-65/h3-5,8-16,18-25,28-33,36-37,49-53,65H,2,6-7,17,34-35H2,1H3,(H,60,69)(H,61,62,66)/t37-,49+,50+,51+,52-,53-,59+/m1/s1
• InChIKey: MYMRVJOXRLQNTH-RWHAIAACSA-N
• XLogP: 10.29
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.15
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 6731318) is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 MYMRVJOXRLQNTH-RWHAIAACSA-N. The full InChI is InChI=1S/C59H51N5O7S/c1-37(40-18-8-3-9-19-40)60-58(69)63-47-33-28-39(27-26-38-16-6-2-7-17-38)36-45(47)59(56(63)68)49(54(66)62-57-61-46-24-14-15-25-48(46)72-57)51-55(67)71-52(42-22-12-5-13-23-42)50(41-20-10-4-11-21-41)64(51)53(59)43-29-31-44(32-30-43)70-35-34-65/h3-5,8-16,18-25,28-33,36-37,49-53,65H,2,6-7,17,34-35H2,1H3,(H,60,69)(H,61,62,66)/t37-,49+,50+,51+,52-,53-,59+/m1/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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?

(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 974.15 g/mol, XLogP of 10.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 6731318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).