methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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

C53H58N6O10 — CID 4013381

About methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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 4013381) has the molecular formula C53H58N6O10 and a molecular weight of 939.08 g/mol. Its IUPAC name is methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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: 4013381
• Molecular Formula: C53H58N6O10
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.42
• IUPAC Name: methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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#CCNC(N)=O)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C
• InChI: InChI=1S/C53H58N6O10/c1-33(2)42(48(62)67-3)56-52(66)58-40-25-24-34(17-16-26-55-51(54)65)31-39(40)53(50(58)64)41(47(61)57-27-13-5-4-6-14-28-57)44-49(63)69-45(36-20-11-8-12-21-36)43(35-18-9-7-10-19-35)59(44)46(53)37-22-15-23-38(32-37)68-30-29-60/h7-12,15,18-25,31-33,41-46,60H,4-6,13-14,26-30H2,1-3H3,(H,56,66)(H3,54,55,65)
• InChIKey: KDRWDTQQNLWHOT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 210.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	5.44
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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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 4013381) is methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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#CCNC(N)=O)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C.

What is the InChIKey of methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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 KDRWDTQQNLWHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N6O10/c1-33(2)42(48(62)67-3)56-52(66)58-40-25-24-34(17-16-26-55-51(54)65)31-39(40)53(50(58)64)41(47(61)57-27-13-5-4-6-14-28-57)44-49(63)69-45(36-20-11-8-12-21-36)43(35-18-9-7-10-19-35)59(44)46(53)37-22-15-23-38(32-37)68-30-29-60/h7-12,15,18-25,31-33,41-46,60H,4-6,13-14,26-30H2,1-3H3,(H,56,66)(H3,54,55,65).

What are the key properties of methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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 939.08 g/mol, XLogP of 5.44, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-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 4013381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).