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

C39H53N5O7S — CID 142439681

IUPACN'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C39H53N5O7S/c40-38(49)30-20-16-28(17-21-30)26-41-34(45)13-9-4-10-24-44-37(48)25-33(39(44)50)52-32-22-18-29(19-23-32)27-51-43-36(47)15-8-2-1-7-14-35(46)42-31-11-5-3-6-12-31/h3,5-6,11-12,18-19,22-23,28,30,33H,1-2,4,7-10,13-17,20-21,24-27H2,(H2,40,49)(H,41,45)(H,42,46)(H,43,47)
InChIKeyOYYNFJNNOMYUJM-UHFFFAOYSA-N
MW735.95 g/mol
LogP5.40
Rot. Bonds22

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

N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (PubChem CID 142439681) has the molecular formula C39H53N5O7S and a molecular weight of 735.95 g/mol. Its IUPAC name is N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.

Molecular Properties

Compound NameN'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
PubChem CID142439681
Molecular FormulaC39H53N5O7S
Molecular Weight735.95 g/mol
Exact Mass735.37
IUPAC NameN'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(Sc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C39H53N5O7S/c40-38(49)30-20-16-28(17-21-30)26-41-34(45)13-9-4-10-24-44-37(48)25-33(39(44)50)52-32-22-18-29(19-23-32)27-51-43-36(47)15-8-2-1-7-14-35(46)42-31-11-5-3-6-12-31/h3,5-6,11-12,18-19,22-23,28,30,33H,1-2,4,7-10,13-17,20-21,24-27H2,(H2,40,49)(H,41,45)(H,42,46)(H,43,47)
InChIKeyOYYNFJNNOMYUJM-UHFFFAOYSA-N
XLogP5.40
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The IUPAC name of N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (CID 142439681) is N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.
What is the SMILES notation for N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The canonical SMILES for N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is NC(=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-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The InChIKey is OYYNFJNNOMYUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O7S/c40-38(49)30-20-16-28(17-21-30)26-41-34(45)13-9-4-10-24-44-37(48)25-33(39(44)50)52-32-22-18-29(19-23-32)27-51-43-36(47)15-8-2-1-7-14-35(46)42-31-11-5-3-6-12-31/h3,5-6,11-12,18-19,22-23,28,30,33H,1-2,4,7-10,13-17,20-21,24-27H2,(H2,40,49)(H,41,45)(H,42,46)(H,43,47).
What are the key properties of N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide has a molecular weight of 735.95 g/mol, XLogP of 5.40, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[1-[6-[(4-carbamoylcyclohexyl)methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is sourced from PubChem (CID 142439681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).