methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate

C62H63N5O11 — CID 6731913

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate (PubChem CID 6731913) has the molecular formula C62H63N5O11 and a molecular weight of 1054.21 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 6731913
• Molecular Formula: C62H63N5O11
• Molecular Weight: 1054.21 g/mol
• Exact Mass: 1053.45
• IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C
• InChI: InChI=1S/C62H63N5O11/c1-39(2)52(58(70)74-3)63-61(73)66-47-27-25-41(24-23-40-15-7-4-8-16-40)35-46(47)62(60(66)72)51(57(69)65-31-29-64(30-32-65)37-42-26-28-49-50(36-42)77-38-76-49)54-59(71)78-55(44-19-11-6-12-20-44)53(43-17-9-5-10-18-43)67(54)56(62)45-21-13-14-22-48(45)75-34-33-68/h5-6,9-15,17-22,25-28,35-36,39,51-56,68H,4,7-8,16,29-34,37-38H2,1-3H3,(H,63,73)/t51-,52-,53-,54-,55+,56+,62-/m0/s1
• InChIKey: MCOSGVBLMXHONT-QBRUQTAUSA-N
• XLogP: 7.56
• TPSA: 176.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.21
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate (CID 6731913) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is MCOSGVBLMXHONT-QBRUQTAUSA-N. The full InChI is InChI=1S/C62H63N5O11/c1-39(2)52(58(70)74-3)63-61(73)66-47-27-25-41(24-23-40-15-7-4-8-16-40)35-46(47)62(60(66)72)51(57(69)65-31-29-64(30-32-65)37-42-26-28-49-50(36-42)77-38-76-49)54-59(71)78-55(44-19-11-6-12-20-44)53(43-17-9-5-10-18-43)67(54)56(62)45-21-13-14-22-48(45)75-34-33-68/h5-6,9-15,17-22,25-28,35-36,39,51-56,68H,4,7-8,16,29-34,37-38H2,1-3H3,(H,63,73)/t51-,52-,53-,54-,55+,56+,62-/m0/s1.

What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 1054.21 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)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'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6731913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).