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

C58H51N5O7S — CID 6732163

IUPAC(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H51N5O7S/c1-36(38-17-7-4-8-18-38)59-56(68)62-45-30-25-37(31-34-57(69)32-15-2-3-16-33-57)35-43(45)58(54(62)67)47(52(65)61-55-60-44-23-13-14-24-46(44)71-55)49-53(66)70-50(40-21-11-6-12-22-40)48(39-19-9-5-10-20-39)63(49)51(58)41-26-28-42(64)29-27-41/h4-14,17-30,35-36,47-51,64,69H,2-3,15-16,32-33H2,1H3,(H,59,68)(H,60,61,65)/t36-,47+,48+,49+,50-,51-,58+/m1/s1
InChIKeyYHOXIWOLAMTECN-BBVLRFITSA-N
MW962.14 g/mol
LogP10.21
Rot. Bonds7

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

(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 6732163) has the molecular formula C58H51N5O7S and a molecular weight of 962.14 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 CID6732163
Molecular FormulaC58H51N5O7S
Molecular Weight962.14 g/mol
Exact Mass961.35
IUPAC Name(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H51N5O7S/c1-36(38-17-7-4-8-18-38)59-56(68)62-45-30-25-37(31-34-57(69)32-15-2-3-16-33-57)35-43(45)58(54(62)67)47(52(65)61-55-60-44-23-13-14-24-46(44)71-55)49-53(66)70-50(40-21-11-6-12-22-40)48(39-19-9-5-10-20-39)63(49)51(58)41-26-28-42(64)29-27-41/h4-14,17-30,35-36,47-51,64,69H,2-3,15-16,32-33H2,1H3,(H,59,68)(H,60,61,65)/t36-,47+,48+,49+,50-,51-,58+/m1/s1
InChIKeyYHOXIWOLAMTECN-BBVLRFITSA-N
XLogP10.21
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.14
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 6732163) is (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 YHOXIWOLAMTECN-BBVLRFITSA-N. The full InChI is InChI=1S/C58H51N5O7S/c1-36(38-17-7-4-8-18-38)59-56(68)62-45-30-25-37(31-34-57(69)32-15-2-3-16-33-57)35-43(45)58(54(62)67)47(52(65)61-55-60-44-23-13-14-24-46(44)71-55)49-53(66)70-50(40-21-11-6-12-22-40)48(39-19-9-5-10-20-39)63(49)51(58)41-26-28-42(64)29-27-41/h4-14,17-30,35-36,47-51,64,69H,2-3,15-16,32-33H2,1H3,(H,59,68)(H,60,61,65)/t36-,47+,48+,49+,50-,51-,58+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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?
(3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-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 962.14 g/mol, XLogP of 10.21, 7 rotatable bonds, 4 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-(1-hydroxycycloheptyl)ethynyl]-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 6732163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).