methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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

C55H54N4O11 — CID 6730859

IUPACmethyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)C
InChIInChI=1S/C55H54N4O11/c1-32(2)45(51(63)69-5)56-54(66)58-41-24-19-33(14-12-13-27-60)28-40(41)55(53(58)65)44(50(62)57-26-25-37-29-42(67-3)43(68-4)30-38(37)31-57)47-52(64)70-48(35-17-10-7-11-18-35)46(34-15-8-6-9-16-34)59(47)49(55)36-20-22-39(61)23-21-36/h6-11,15-24,28-30,32,44-49,60-61H,13,25-27,31H2,1-5H3,(H,56,66)/t44-,45+,46-,47-,48+,49+,55-/m1/s1
InChIKeySEQXHUQZZXPKOH-CRIMXIHLSA-N
MW947.05 g/mol
LogP6.30
Rot. Bonds10

About methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 6730859) has the molecular formula C55H54N4O11 and a molecular weight of 947.05 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 Namemethyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 CID6730859
Molecular FormulaC55H54N4O11
Molecular Weight947.05 g/mol
Exact Mass946.38
IUPAC Namemethyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)C
InChIInChI=1S/C55H54N4O11/c1-32(2)45(51(63)69-5)56-54(66)58-41-24-19-33(14-12-13-27-60)28-40(41)55(53(58)65)44(50(62)57-26-25-37-29-42(67-3)43(68-4)30-38(37)31-57)47-52(64)70-48(35-17-10-7-11-18-35)46(34-15-8-6-9-16-34)59(47)49(55)36-20-22-39(61)23-21-36/h6-11,15-24,28-30,32,44-49,60-61H,13,25-27,31H2,1-5H3,(H,56,66)/t44-,45+,46-,47-,48+,49+,55-/m1/s1
InChIKeySEQXHUQZZXPKOH-CRIMXIHLSA-N
XLogP6.30
TPSA184.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.05
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 6730859) is methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 SEQXHUQZZXPKOH-CRIMXIHLSA-N. The full InChI is InChI=1S/C55H54N4O11/c1-32(2)45(51(63)69-5)56-54(66)58-41-24-19-33(14-12-13-27-60)28-40(41)55(53(58)65)44(50(62)57-26-25-37-29-42(67-3)43(68-4)30-38(37)31-57)47-52(64)70-48(35-17-10-7-11-18-35)46(34-15-8-6-9-16-34)59(47)49(55)36-20-22-39(61)23-21-36/h6-11,15-24,28-30,32,44-49,60-61H,13,25-27,31H2,1-5H3,(H,56,66)/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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 947.05 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 6730859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).