ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid

C47H56N4O8 — CID 143754484

IUPACethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid
SMILESC/C=C1\CC(/C=N/c2cc(OCc3cc(C#CCCCCC(=O)O)cc(COc4cc(/N=C/C5C/C(=C\C)N5C=O)ccc4OC)c3)c(OC)cc2C)N(C=O)C1.CC
InChIInChI=1S/C45H50N4O8.C2H6/c1-6-32-20-38(48(26-32)29-50)24-47-40-23-44(42(55-5)16-31(40)3)57-28-35-18-33(12-10-8-9-11-13-45(52)53)17-34(19-35)27-56-43-21-36(14-15-41(43)54-4)46-25-39-22-37(7-2)49(39)30-51;1-2/h6-7,14-19,21,23-25,29-30,38-39H,8-9,11,13,20,22,26-28H2,1-5H3,(H,52,53);1-2H3/b32-6+,37-7+,46-25+,47-24+;
InChIKeyDHBCMAHUGQQODA-OWUOXREFSA-N
MW804.98 g/mol
LogP8.91
Rot. Bonds18

About ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid

ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid (PubChem CID 143754484) has the molecular formula C47H56N4O8 and a molecular weight of 804.98 g/mol. Its IUPAC name is ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid.

Molecular Properties

Compound Nameethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid
PubChem CID143754484
Molecular FormulaC47H56N4O8
Molecular Weight804.98 g/mol
Exact Mass804.41
IUPAC Nameethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid
SMILESC/C=C1\CC(/C=N/c2cc(OCc3cc(C#CCCCCC(=O)O)cc(COc4cc(/N=C/C5C/C(=C\C)N5C=O)ccc4OC)c3)c(OC)cc2C)N(C=O)C1.CC
InChIInChI=1S/C45H50N4O8.C2H6/c1-6-32-20-38(48(26-32)29-50)24-47-40-23-44(42(55-5)16-31(40)3)57-28-35-18-33(12-10-8-9-11-13-45(52)53)17-34(19-35)27-56-43-21-36(14-15-41(43)54-4)46-25-39-22-37(7-2)49(39)30-51;1-2/h6-7,14-19,21,23-25,29-30,38-39H,8-9,11,13,20,22,26-28H2,1-5H3,(H,52,53);1-2H3/b32-6+,37-7+,46-25+,47-24+;
InChIKeyDHBCMAHUGQQODA-OWUOXREFSA-N
XLogP8.91
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid with MolForge

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Related Compounds

6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
CID 91545609
4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
CID 142617323
prop-2-enyl N-[3-[3-[[5-[(1-formyl-4-propylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenoxy]propyl]carbamate
CID 143515760
5-[[(4E)-4-ethylidene-1-methylazetidin-2-yl]methylideneamino]-2-methoxy-4-methylphenol;formaldehyde
CID 143515820
3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid
CID 145028605
N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
CID 154934226
(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate
CID 89203813
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide
CID 145028701
3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 145157748
4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 129237508
4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid
CID 163625199
N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide
CID 145224322

Frequently Asked Questions

What is the IUPAC name of ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid?
The IUPAC name of ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid (CID 143754484) is ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid.
What is the SMILES notation for ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid?
The canonical SMILES for ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid is C/C=C1\CC(/C=N/c2cc(OCc3cc(C#CCCCCC(=O)O)cc(COc4cc(/N=C/C5C/C(=C\C)N5C=O)ccc4OC)c3)c(OC)cc2C)N(C=O)C1.CC.
What is the InChIKey of ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid?
The InChIKey is DHBCMAHUGQQODA-OWUOXREFSA-N. The full InChI is InChI=1S/C45H50N4O8.C2H6/c1-6-32-20-38(48(26-32)29-50)24-47-40-23-44(42(55-5)16-31(40)3)57-28-35-18-33(12-10-8-9-11-13-45(52)53)17-34(19-35)27-56-43-21-36(14-15-41(43)54-4)46-25-39-22-37(7-2)49(39)30-51;1-2/h6-7,14-19,21,23-25,29-30,38-39H,8-9,11,13,20,22,26-28H2,1-5H3,(H,52,53);1-2H3/b32-6+,37-7+,46-25+,47-24+;.
What are the key properties of ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid?
ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid has a molecular weight of 804.98 g/mol, XLogP of 8.91, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[3-[[5-[[(4E)-4-ethylidene-1-formylazetidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]hept-6-ynoic acid is sourced from PubChem (CID 143754484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).