ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde

C50H71N5O7S2 — CID 143515808

IUPACethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde
SMILESC/C=C1\CC(/C=N/c2ccc(OC)c(OCc3cc(COc4ccc(C)cc4OC)cc(NC(=O)CCC(C)(C)SSC)c3)c2)N(C=O)C1.CC.CC.[H]/N=C/C1C/C(=C\C)CN1C=O
InChIInChI=1S/C38H47N3O6S2.C8H12N2O.2C2H6/c1-8-27-19-32(41(22-27)25-42)21-39-30-10-12-33(44-5)36(20-30)47-24-29-16-28(23-46-34-11-9-26(2)15-35(34)45-6)17-31(18-29)40-37(43)13-14-38(3,4)49-48-7;1-2-7-3-8(4-9)10(5-7)6-11;2*1-2/h8-12,15-18,20-21,25,32H,13-14,19,22-24H2,1-7H3,(H,40,43);2,4,6,8-9H,3,5H2,1H3;2*1-2H3/b27-8+,39-21+;7-2+,9-4+;;
InChIKeyNEFFQQFBIFRMSY-AFCUOXLHSA-N
MW918.28 g/mol
LogP11.42
Rot. Bonds19

About ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde

ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde (PubChem CID 143515808) has the molecular formula C50H71N5O7S2 and a molecular weight of 918.28 g/mol. Its IUPAC name is ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde
PubChem CID143515808
Molecular FormulaC50H71N5O7S2
Molecular Weight918.28 g/mol
Exact Mass917.48
IUPAC Nameethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde
SMILESC/C=C1\CC(/C=N/c2ccc(OC)c(OCc3cc(COc4ccc(C)cc4OC)cc(NC(=O)CCC(C)(C)SSC)c3)c2)N(C=O)C1.CC.CC.[H]/N=C/C1C/C(=C\C)CN1C=O
InChIInChI=1S/C38H47N3O6S2.C8H12N2O.2C2H6/c1-8-27-19-32(41(22-27)25-42)21-39-30-10-12-33(44-5)36(20-30)47-24-29-16-28(23-46-34-11-9-26(2)15-35(34)45-6)17-31(18-29)40-37(43)13-14-38(3,4)49-48-7;1-2-7-3-8(4-9)10(5-7)6-11;2*1-2/h8-12,15-18,20-21,25,32H,13-14,19,22-24H2,1-7H3,(H,40,43);2,4,6,8-9H,3,5H2,1H3;2*1-2H3/b27-8+,39-21+;7-2+,9-4+;;
InChIKeyNEFFQQFBIFRMSY-AFCUOXLHSA-N
XLogP11.42
TPSA142.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.28
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde?
The IUPAC name of ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde (CID 143515808) is ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde?
The canonical SMILES for ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde is C/C=C1\CC(/C=N/c2ccc(OC)c(OCc3cc(COc4ccc(C)cc4OC)cc(NC(=O)CCC(C)(C)SSC)c3)c2)N(C=O)C1.CC.CC.[H]/N=C/C1C/C(=C\C)CN1C=O.
What is the InChIKey of ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde?
The InChIKey is NEFFQQFBIFRMSY-AFCUOXLHSA-N. The full InChI is InChI=1S/C38H47N3O6S2.C8H12N2O.2C2H6/c1-8-27-19-32(41(22-27)25-42)21-39-30-10-12-33(44-5)36(20-30)47-24-29-16-28(23-46-34-11-9-26(2)15-35(34)45-6)17-31(18-29)40-37(43)13-14-38(3,4)49-48-7;1-2-7-3-8(4-9)10(5-7)6-11;2*1-2/h8-12,15-18,20-21,25,32H,13-14,19,22-24H2,1-7H3,(H,40,43);2,4,6,8-9H,3,5H2,1H3;2*1-2H3/b27-8+,39-21+;7-2+,9-4+;;.
What are the key properties of ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde?
ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde has a molecular weight of 918.28 g/mol, XLogP of 11.42, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;(4E)-4-ethylidene-2-methanimidoylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143515808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).