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

C60H49N5O8S — CID 6731389

About (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731389) has the molecular formula C60H49N5O8S and a molecular weight of 1000.15 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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: 6731389
• Molecular Formula: C60H49N5O8S
• Molecular Weight: 1000.15 g/mol
• Exact Mass: 999.33
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)Nc3nc4ccccc4s3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2cccc(OCCO)c2)cc1
• InChI: InChI=1S/C60H49N5O8S/c1-37(40-15-6-3-7-16-40)61-59(70)64-48-32-29-39(26-25-38-27-30-44(71-2)31-28-38)35-46(48)60(57(64)69)50(55(67)63-58-62-47-23-12-13-24-49(47)74-58)52-56(68)73-53(42-19-10-5-11-20-42)51(41-17-8-4-9-18-41)65(52)54(60)43-21-14-22-45(36-43)72-34-33-66/h3-24,27-32,35-37,50-54,66H,33-34H2,1-2H3,(H,61,70)(H,62,63,67)/t37-,50+,51+,52+,53-,54-,60+/m1/s1
• InChIKey: ULSQZFZHYPRKHE-FHIOZGAFSA-N
• XLogP: 9.85
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.15
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731389) is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)Nc3nc4ccccc4s3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2cccc(OCCO)c2)cc1.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 ULSQZFZHYPRKHE-FHIOZGAFSA-N. The full InChI is InChI=1S/C60H49N5O8S/c1-37(40-15-6-3-7-16-40)61-59(70)64-48-32-29-39(26-25-38-27-30-44(71-2)31-28-38)35-46(48)60(57(64)69)50(55(67)63-58-62-47-23-12-13-24-49(47)74-58)52-56(68)73-53(42-19-10-5-11-20-42)51(41-17-8-4-9-18-41)65(52)54(60)43-21-14-22-45(36-43)72-34-33-66/h3-24,27-32,35-37,50-54,66H,33-34H2,1-2H3,(H,61,70)(H,62,63,67)/t37-,50+,51+,52+,53-,54-,60+/m1/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 1000.15 g/mol, XLogP of 9.85, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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)-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).