methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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

C55H58N4O8 — CID 6730993

About methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730993) has the molecular formula C55H58N4O8 and a molecular weight of 903.09 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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: 6730993
• Molecular Formula: C55H58N4O8
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.43
• IUPAC Name: methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1)C(C)C
• InChI: InChI=1S/C55H58N4O8/c1-35(2)45(51(62)66-3)56-54(65)58-43-31-26-37(25-24-36-18-10-7-11-19-36)34-42(43)55(53(58)64)44(50(61)57-32-16-5-4-6-17-33-57)47-52(63)67-48(39-22-14-9-15-23-39)46(38-20-12-8-13-21-38)59(47)49(55)40-27-29-41(60)30-28-40/h8-9,12-15,18,20-23,26-31,34-35,44-49,60H,4-7,10-11,16-17,19,32-33H2,1-3H3,(H,56,65)/t44-,45+,46-,47-,48+,49+,55-/m1/s1
• InChIKey: DXFUOYHNBSJTAW-CRIMXIHLSA-N
• XLogP: 8.61
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730993) is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 DXFUOYHNBSJTAW-CRIMXIHLSA-N. The full InChI is InChI=1S/C55H58N4O8/c1-35(2)45(51(62)66-3)56-54(65)58-43-31-26-37(25-24-36-18-10-7-11-19-36)34-42(43)55(53(58)64)44(50(61)57-32-16-5-4-6-17-33-57)47-52(63)67-48(39-22-14-9-15-23-39)46(38-20-12-8-13-21-38)59(47)49(55)40-27-29-41(60)30-28-40/h8-9,12-15,18,20-23,26-31,34-35,44-49,60H,4-7,10-11,16-17,19,32-33H2,1-3H3,(H,56,65)/t44-,45+,46-,47-,48+,49+,55-/m1/s1.

What are the key properties of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 903.09 g/mol, XLogP of 8.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).