(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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

C53H43N5O7S — CID 6730852

IUPAC(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C53H43N5O7S/c1-32(34-16-5-2-6-17-34)54-52(64)57-41-29-24-33(15-13-14-30-59)31-39(41)53(50(57)63)43(48(61)56-51-55-40-22-11-12-23-42(40)66-51)45-49(62)65-46(36-20-9-4-10-21-36)44(35-18-7-3-8-19-35)58(45)47(53)37-25-27-38(60)28-26-37/h2-12,16-29,31-32,43-47,59-60H,14,30H2,1H3,(H,54,64)(H,55,56,61)/t32-,43-,44-,45-,46+,47+,53-/m1/s1
InChIKeyIYGPZCLJEDPPNR-OBOKARRCSA-N
MW894.02 g/mol
LogP8.51
Rot. Bonds8

About (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730852) has the molecular formula C53H43N5O7S and a molecular weight of 894.02 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 CID6730852
Molecular FormulaC53H43N5O7S
Molecular Weight894.02 g/mol
Exact Mass893.29
IUPAC Name(3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C53H43N5O7S/c1-32(34-16-5-2-6-17-34)54-52(64)57-41-29-24-33(15-13-14-30-59)31-39(41)53(50(57)63)43(48(61)56-51-55-40-22-11-12-23-42(40)66-51)45-49(62)65-46(36-20-9-4-10-21-36)44(35-18-7-3-8-19-35)58(45)47(53)37-25-27-38(60)28-26-37/h2-12,16-29,31-32,43-47,59-60H,14,30H2,1H3,(H,54,64)(H,55,56,61)/t32-,43-,44-,45-,46+,47+,53-/m1/s1
InChIKeyIYGPZCLJEDPPNR-OBOKARRCSA-N
XLogP8.51
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.02
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730852) is (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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#CCCO)ccc31)[C@H](c1ccc(O)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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 IYGPZCLJEDPPNR-OBOKARRCSA-N. The full InChI is InChI=1S/C53H43N5O7S/c1-32(34-16-5-2-6-17-34)54-52(64)57-41-29-24-33(15-13-14-30-59)31-39(41)53(50(57)63)43(48(61)56-51-55-40-22-11-12-23-42(40)66-51)45-49(62)65-46(36-20-9-4-10-21-36)44(35-18-7-3-8-19-35)58(45)47(53)37-25-27-38(60)28-26-37/h2-12,16-29,31-32,43-47,59-60H,14,30H2,1H3,(H,54,64)(H,55,56,61)/t32-,43-,44-,45-,46+,47+,53-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-8-N-(1,3-benzothiazol-2-yl)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 894.02 g/mol, XLogP of 8.51, 8 rotatable bonds, 4 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)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).