dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C50H50N4O13 — CID 6729963

IUPACdimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O)C(=O)OC
InChIInChI=1S/C50H50N4O13/c1-28(2)38(46(59)65-5)52-49(62)53-36-24-19-29(13-12-18-34(44(57)63-3)45(58)64-4)27-35(36)50(48(53)61)37(43(51)56)40-47(60)67-41(31-16-10-7-11-17-31)39(30-14-8-6-9-15-30)54(40)42(50)32-20-22-33(23-21-32)66-26-25-55/h6-11,14-17,19-24,27-28,34,37-42,55H,18,25-26H2,1-5H3,(H2,51,56)(H,52,62)/t37-,38+,39-,40-,41+,42+,50-/m1/s1
InChIKeyIMOLXNQORAGPFV-NSVCZJLCSA-N
MW914.96 g/mol
LogP3.82
Rot. Bonds13

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6729963) has the molecular formula C50H50N4O13 and a molecular weight of 914.96 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6729963
Molecular FormulaC50H50N4O13
Molecular Weight914.96 g/mol
Exact Mass914.34
IUPAC Namedimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O)C(=O)OC
InChIInChI=1S/C50H50N4O13/c1-28(2)38(46(59)65-5)52-49(62)53-36-24-19-29(13-12-18-34(44(57)63-3)45(58)64-4)27-35(36)50(48(53)61)37(43(51)56)40-47(60)67-41(31-16-10-7-11-17-31)39(30-14-8-6-9-15-30)54(40)42(50)32-20-22-33(23-21-32)66-26-25-55/h6-11,14-17,19-24,27-28,34,37-42,55H,18,25-26H2,1-5H3,(H2,51,56)(H,52,62)/t37-,38+,39-,40-,41+,42+,50-/m1/s1
InChIKeyIMOLXNQORAGPFV-NSVCZJLCSA-N
XLogP3.82
TPSA230.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.96
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6729963) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 IMOLXNQORAGPFV-NSVCZJLCSA-N. The full InChI is InChI=1S/C50H50N4O13/c1-28(2)38(46(59)65-5)52-49(62)53-36-24-19-29(13-12-18-34(44(57)63-3)45(58)64-4)27-35(36)50(48(53)61)37(43(51)56)40-47(60)67-41(31-16-10-7-11-17-31)39(30-14-8-6-9-15-30)54(40)42(50)32-20-22-33(23-21-32)66-26-25-55/h6-11,14-17,19-24,27-28,34,37-42,55H,18,25-26H2,1-5H3,(H2,51,56)(H,52,62)/t37-,38+,39-,40-,41+,42+,50-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 914.96 g/mol, XLogP of 3.82, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 6729963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).