dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C59H60N4O11 — CID 6731800

IUPACdimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC
InChIInChI=1S/C59H60N4O11/c1-38(40-22-10-7-11-23-40)60-58(70)62-46-32-31-39(21-20-29-44(54(66)71-2)55(67)72-3)37-45(46)59(57(62)69)48(53(65)61-33-18-5-4-6-19-34-61)50-56(68)74-51(42-26-14-9-15-27-42)49(41-24-12-8-13-25-41)63(50)52(59)43-28-16-17-30-47(43)73-36-35-64/h7-17,22-28,30-32,37-38,44,48-52,64H,4-6,18-19,29,33-36H2,1-3H3,(H,60,70)/t38-,48+,49+,50+,51-,52-,59+/m1/s1
InChIKeyMADHEAHHGJDWRH-UYYKAASZSA-N
MW1001.15 g/mol
LogP7.69
Rot. Bonds12

About dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6731800) has the molecular formula C59H60N4O11 and a molecular weight of 1001.15 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6731800
Molecular FormulaC59H60N4O11
Molecular Weight1001.15 g/mol
Exact Mass1000.43
IUPAC Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC
InChIInChI=1S/C59H60N4O11/c1-38(40-22-10-7-11-23-40)60-58(70)62-46-32-31-39(21-20-29-44(54(66)71-2)55(67)72-3)37-45(46)59(57(62)69)48(53(65)61-33-18-5-4-6-19-34-61)50-56(68)74-51(42-26-14-9-15-27-42)49(41-24-12-8-13-25-41)63(50)52(59)43-28-16-17-30-47(43)73-36-35-64/h7-17,22-28,30-32,37-38,44,48-52,64H,4-6,18-19,29,33-36H2,1-3H3,(H,60,70)/t38-,48+,49+,50+,51-,52-,59+/m1/s1
InChIKeyMADHEAHHGJDWRH-UYYKAASZSA-N
XLogP7.69
TPSA181.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.15
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6731800) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C)c2ccccc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The InChIKey is MADHEAHHGJDWRH-UYYKAASZSA-N. The full InChI is InChI=1S/C59H60N4O11/c1-38(40-22-10-7-11-23-40)60-58(70)62-46-32-31-39(21-20-29-44(54(66)71-2)55(67)72-3)37-45(46)59(57(62)69)48(53(65)61-33-18-5-4-6-19-34-61)50-56(68)74-51(42-26-14-9-15-27-42)49(41-24-12-8-13-25-41)63(50)52(59)43-28-16-17-30-47(43)73-36-35-64/h7-17,22-28,30-32,37-38,44,48-52,64H,4-6,18-19,29,33-36H2,1-3H3,(H,60,70)/t38-,48+,49+,50+,51-,52-,59+/m1/s1.
What are the key properties of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1001.15 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6731800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).