methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C54H51N7O9 — CID 3364732

IUPACmethyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)NC(C(=O)OC)C(C)C)c1ccc(C#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C54H51N7O9/c1-5-27-55-49(63)43-46-51(65)70-47(36-19-10-7-11-20-36)45(35-17-8-6-9-18-35)61(46)48(37-21-14-22-38(32-37)69-30-29-62)54(43)39-31-34(16-15-28-59-42-24-13-12-23-40(42)57-58-59)25-26-41(39)60(52(54)66)53(67)56-44(33(2)3)50(64)68-4/h5-14,17-26,31-33,43-48,62H,1,27-30H2,2-4H3,(H,55,63)(H,56,67)
InChIKeyBYPKSKRRLQNUTM-UHFFFAOYSA-N
MW942.04 g/mol
LogP5.73
Rot. Bonds13

About methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 3364732) has the molecular formula C54H51N7O9 and a molecular weight of 942.04 g/mol. Its IUPAC name is methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
PubChem CID3364732
Molecular FormulaC54H51N7O9
Molecular Weight942.04 g/mol
Exact Mass941.37
IUPAC Namemethyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)NC(C(=O)OC)C(C)C)c1ccc(C#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C54H51N7O9/c1-5-27-55-49(63)43-46-51(65)70-47(36-19-10-7-11-20-36)45(35-17-8-6-9-18-35)61(46)48(37-21-14-22-38(32-37)69-30-29-62)54(43)39-31-34(16-15-28-59-42-24-13-12-23-40(42)57-58-59)25-26-41(39)60(52(54)66)53(67)56-44(33(2)3)50(64)68-4/h5-14,17-26,31-33,43-48,62H,1,27-30H2,2-4H3,(H,55,63)(H,56,67)
InChIKeyBYPKSKRRLQNUTM-UHFFFAOYSA-N
XLogP5.73
TPSA194.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.04
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 3364732) is methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)NC(C(=O)OC)C(C)C)c1ccc(C#CCn3nnc4ccccc43)cc12.
What is the InChIKey of methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
The InChIKey is BYPKSKRRLQNUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N7O9/c1-5-27-55-49(63)43-46-51(65)70-47(36-19-10-7-11-20-36)45(35-17-8-6-9-18-35)61(46)48(37-21-14-22-38(32-37)69-30-29-62)54(43)39-31-34(16-15-28-59-42-24-13-12-23-40(42)57-58-59)25-26-41(39)60(52(54)66)53(67)56-44(33(2)3)50(64)68-4/h5-14,17-26,31-33,43-48,62H,1,27-30H2,2-4H3,(H,55,63)(H,56,67).
What are the key properties of methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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 942.04 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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 3364732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).