methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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

C61H63N5O11 — CID 6730910

About methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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 6730910) has the molecular formula C61H63N5O11 and a molecular weight of 1042.20 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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: 6730910
• Molecular Formula: C61H63N5O11
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.45
• IUPAC Name: methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(C)C
• InChI: InChI=1S/C61H63N5O11/c1-38(2)50(56(69)74-3)62-59(72)65-46-24-18-39(26-29-60(73)27-12-4-5-13-28-60)34-45(46)61(58(65)71)49(55(68)64-32-30-63(31-33-64)36-40-19-25-47-48(35-40)76-37-75-47)52-57(70)77-53(42-16-10-7-11-17-42)51(41-14-8-6-9-15-41)66(52)54(61)43-20-22-44(67)23-21-43/h6-11,14-25,34-35,38,49-54,67,73H,4-5,12-13,27-28,30-33,36-37H2,1-3H3,(H,62,72)/t49-,50+,51-,52-,53+,54+,61-/m1/s1
• InChIKey: LYHGNFQVFYGAAR-PXRNMAHGSA-N
• XLogP: 7.47
• TPSA: 187.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.20
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
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-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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 6730910) is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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 LYHGNFQVFYGAAR-PXRNMAHGSA-N. The full InChI is InChI=1S/C61H63N5O11/c1-38(2)50(56(69)74-3)62-59(72)65-46-24-18-39(26-29-60(73)27-12-4-5-13-28-60)34-45(46)61(58(65)71)49(55(68)64-32-30-63(31-33-64)36-40-19-25-47-48(35-40)76-37-75-47)52-57(70)77-53(42-16-10-7-11-17-42)51(41-14-8-6-9-15-41)66(52)54(61)43-20-22-44(67)23-21-43/h6-11,14-25,34-35,38,49-54,67,73H,4-5,12-13,27-28,30-33,36-37H2,1-3H3,(H,62,72)/t49-,50+,51-,52-,53+,54+,61-/m1/s1.

What are the key properties of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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 1042.20 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)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 6730910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).