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

C40H57N5O7S — CID 142439610

IUPACN'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESCNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C40H57N5O7S/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/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)
InChIKeyLJHQPCAHSVYXPF-UHFFFAOYSA-N
MW751.99 g/mol
LogP5.45
Rot. Bonds23

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

N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (PubChem CID 142439610) has the molecular formula C40H57N5O7S and a molecular weight of 751.99 g/mol. Its IUPAC name is N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.

Molecular Properties

Compound NameN'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
PubChem CID142439610
Molecular FormulaC40H57N5O7S
Molecular Weight751.99 g/mol
Exact Mass751.40
IUPAC NameN'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESCNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C40H57N5O7S/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/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)
InChIKeyLJHQPCAHSVYXPF-UHFFFAOYSA-N
XLogP5.45
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.99
LogP ≤ 55.45
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The IUPAC name of N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (CID 142439610) is N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.
What is the SMILES notation for N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The canonical SMILES for N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is CNC(O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The InChIKey is LJHQPCAHSVYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N5O7S/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/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).
What are the key properties of N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide has a molecular weight of 751.99 g/mol, XLogP of 5.45, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[1-[6-[[4-[hydroxy(methylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is sourced from PubChem (CID 142439610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).