(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C53H45N3O9 — CID 6729823

IUPAC(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C53H45N3O9/c1-33(36-12-6-3-7-13-36)54-52(62)55-43-29-22-35(19-18-34-20-25-40(63-2)26-21-34)32-42(43)53(51(55)61)44(49(58)59)46-50(60)65-47(38-16-10-5-11-17-38)45(37-14-8-4-9-15-37)56(46)48(53)39-23-27-41(28-24-39)64-31-30-57/h3-17,20-29,32-33,44-48,57H,30-31H2,1-2H3,(H,54,62)(H,58,59)/t33-,44-,45-,46-,47+,48+,53-/m1/s1
InChIKeyNKBWKJKMLSKZOI-SYGYIUSKSA-N
MW867.96 g/mol
LogP7.69
Rot. Bonds10

About (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6729823) has the molecular formula C53H45N3O9 and a molecular weight of 867.96 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID6729823
Molecular FormulaC53H45N3O9
Molecular Weight867.96 g/mol
Exact Mass867.32
IUPAC Name(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C53H45N3O9/c1-33(36-12-6-3-7-13-36)54-52(62)55-43-29-22-35(19-18-34-20-25-40(63-2)26-21-34)32-42(43)53(51(55)61)44(49(58)59)46-50(60)65-47(38-16-10-5-11-17-38)45(37-14-8-4-9-15-37)56(46)48(53)39-23-27-41(28-24-39)64-31-30-57/h3-17,20-29,32-33,44-48,57H,30-31H2,1-2H3,(H,54,62)(H,58,59)/t33-,44-,45-,46-,47+,48+,53-/m1/s1
InChIKeyNKBWKJKMLSKZOI-SYGYIUSKSA-N
XLogP7.69
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.96
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6729823) is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.
What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is NKBWKJKMLSKZOI-SYGYIUSKSA-N. The full InChI is InChI=1S/C53H45N3O9/c1-33(36-12-6-3-7-13-36)54-52(62)55-43-29-22-35(19-18-34-20-25-40(63-2)26-21-34)32-42(43)53(51(55)61)44(49(58)59)46-50(60)65-47(38-16-10-5-11-17-38)45(37-14-8-4-9-15-37)56(46)48(53)39-23-27-41(28-24-39)64-31-30-57/h3-17,20-29,32-33,44-48,57H,30-31H2,1-2H3,(H,54,62)(H,58,59)/t33-,44-,45-,46-,47+,48+,53-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 867.96 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6729823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).