ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen

C42H67N5O7S — CID 142439609

IUPACethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen
SMILESCC.CNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C40H57N5O7S.C2H6.2H2/c1-41-39(50)31-21-17-29(18-22-31)27-42-35(46)14-10-5-11-25-45-38(49)26-34(40(45)51)53-33-23-19-30(20-24-33)28-52-44-37(48)16-9-3-2-8-15-36(47)43-32-12-6-4-7-13-32;1-2;;/h4,6-7,12-13,19-20,23-24,29,31,34,39,41,50H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;2*1H
InChIKeyCUIWYUVXBNRZRY-UHFFFAOYSA-N
MW786.09 g/mol
LogP6.97
Rot. Bonds23

About ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen

ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen (PubChem CID 142439609) has the molecular formula C42H67N5O7S and a molecular weight of 786.09 g/mol. Its IUPAC name is ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen
PubChem CID142439609
Molecular FormulaC42H67N5O7S
Molecular Weight786.09 g/mol
Exact Mass785.48
IUPAC Nameethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen
SMILESCC.CNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C40H57N5O7S.C2H6.2H2/c1-41-39(50)31-21-17-29(18-22-31)27-42-35(46)14-10-5-11-25-45-38(49)26-34(40(45)51)53-33-23-19-30(20-24-33)28-52-44-37(48)16-9-3-2-8-15-36(47)43-32-12-6-4-7-13-32;1-2;;/h4,6-7,12-13,19-20,23-24,29,31,34,39,41,50H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;2*1H
InChIKeyCUIWYUVXBNRZRY-UHFFFAOYSA-N
XLogP6.97
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.09
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen?
The IUPAC name of ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen (CID 142439609) is ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen.
What is the SMILES notation for ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen?
The canonical SMILES for ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen is CC.CNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.[H][H].[H][H].
What is the InChIKey of ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen?
The InChIKey is CUIWYUVXBNRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N5O7S.C2H6.2H2/c1-41-39(50)31-21-17-29(18-22-31)27-42-35(46)14-10-5-11-25-45-38(49)26-34(40(45)51)53-33-23-19-30(20-24-33)28-52-44-37(48)16-9-3-2-8-15-36(47)43-32-12-6-4-7-13-32;1-2;;/h4,6-7,12-13,19-20,23-24,29,31,34,39,41,50H,2-3,5,8-11,14-18,21-22,25-28H2,1H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;2*1H.
What are the key properties of ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen?
ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen has a molecular weight of 786.09 g/mol, XLogP of 6.97, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide;molecular hydrogen is sourced from PubChem (CID 142439609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).