2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C48H49N3O10 — CID 6731848

IUPAC2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C48H49N3O10/c1-58-28-29-60-46(56)50-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(50)55)38(43(49)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)51(40)42(48)34-18-10-11-19-37(34)59-27-26-52/h4-11,14-21,30,38-42,52,57H,2-3,12-13,23-24,26-29H2,1H3,(H2,49,53)/t38-,39-,40-,41+,42+,48-/m0/s1
InChIKeyBZNGCOGPFOZSJE-ZIOZGJSESA-N
MW827.93 g/mol
LogP5.43
Rot. Bonds10

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731848) has the molecular formula C48H49N3O10 and a molecular weight of 827.93 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6731848
Molecular FormulaC48H49N3O10
Molecular Weight827.93 g/mol
Exact Mass827.34
IUPAC Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C48H49N3O10/c1-58-28-29-60-46(56)50-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(50)55)38(43(49)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)51(40)42(48)34-18-10-11-19-37(34)59-27-26-52/h4-11,14-21,30,38-42,52,57H,2-3,12-13,23-24,26-29H2,1H3,(H2,49,53)/t38-,39-,40-,41+,42+,48-/m0/s1
InChIKeyBZNGCOGPFOZSJE-ZIOZGJSESA-N
XLogP5.43
TPSA178.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.93
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731848) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO.
What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is BZNGCOGPFOZSJE-ZIOZGJSESA-N. The full InChI is InChI=1S/C48H49N3O10/c1-58-28-29-60-46(56)50-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(50)55)38(43(49)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)51(40)42(48)34-18-10-11-19-37(34)59-27-26-52/h4-11,14-21,30,38-42,52,57H,2-3,12-13,23-24,26-29H2,1H3,(H2,49,53)/t38-,39-,40-,41+,42+,48-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 827.93 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).