methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate

C51H54N4O10 — CID 3897772

About methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate

methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate (PubChem CID 3897772) has the molecular formula C51H54N4O10 and a molecular weight of 883.01 g/mol. Its IUPAC name is methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 3897772
• Molecular Formula: C51H54N4O10
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.38
• IUPAC Name: methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(N)=O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C
• InChI: InChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-38-22-21-32(23-26-50(62)24-12-4-5-13-25-50)29-37(38)51(48(54)60)39(45(52)57)42-47(59)65-43(34-17-10-7-11-18-34)41(33-15-8-6-9-16-33)55(42)44(51)35-19-14-20-36(30-35)64-28-27-56/h6-11,14-22,29-31,39-44,56,62H,4-5,12-13,24-25,27-28H2,1-3H3,(H2,52,57)(H,53,61)
• InChIKey: SAVUGTJBDIELAM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
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 methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate (CID 3897772) is methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(N)=O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C.

What is the InChIKey of methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is SAVUGTJBDIELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N4O10/c1-31(2)40(46(58)63-3)53-49(61)54-38-22-21-32(23-26-50(62)24-12-4-5-13-25-50)29-37(38)51(48(54)60)39(45(52)57)42-47(59)65-43(34-17-10-7-11-18-34)41(33-15-8-6-9-16-33)55(42)44(51)35-19-14-20-36(30-35)64-28-27-56/h6-11,14-22,29-31,39-44,56,62H,4-5,12-13,24-25,27-28H2,1-3H3,(H2,52,57)(H,53,61).

What are the key properties of methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 883.01 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-carbamoyl-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(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'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3897772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).