N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide

C34H42N4O6S — CID 135347022

IUPACN'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESC#CCNC(=O)CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O
InChIInChI=1S/C34H42N4O6S/c1-2-22-35-30(39)15-11-6-12-23-38-33(42)24-29(34(38)43)45-28-20-18-26(19-21-28)25-44-37-32(41)17-10-4-3-9-16-31(40)36-27-13-7-5-8-14-27/h1,5,7-8,13-14,18-21,29H,3-4,6,9-12,15-17,22-25H2,(H,35,39)(H,36,40)(H,37,41)
InChIKeyBDZULQWFYDXGGY-UHFFFAOYSA-N
MW634.80 g/mol
LogP4.74
Rot. Bonds20

About N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide

N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (PubChem CID 135347022) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.

Molecular Properties

Compound NameN'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
PubChem CID135347022
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC NameN'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide
SMILESC#CCNC(=O)CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O
InChIInChI=1S/C34H42N4O6S/c1-2-22-35-30(39)15-11-6-12-23-38-33(42)24-29(34(38)43)45-28-20-18-26(19-21-28)25-44-37-32(41)17-10-4-3-9-16-31(40)36-27-13-7-5-8-14-27/h1,5,7-8,13-14,18-21,29H,3-4,6,9-12,15-17,22-25H2,(H,35,39)(H,36,40)(H,37,41)
InChIKeyBDZULQWFYDXGGY-UHFFFAOYSA-N
XLogP4.74
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The IUPAC name of N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide (CID 135347022) is N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide.
What is the SMILES notation for N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The canonical SMILES for N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is C#CCNC(=O)CCCCCN1C(=O)CC(Sc2ccc(CONC(=O)CCCCCCC(=O)Nc3ccccc3)cc2)C1=O.
What is the InChIKey of N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
The InChIKey is BDZULQWFYDXGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-2-22-35-30(39)15-11-6-12-23-38-33(42)24-29(34(38)43)45-28-20-18-26(19-21-28)25-44-37-32(41)17-10-4-3-9-16-31(40)36-27-13-7-5-8-14-27/h1,5,7-8,13-14,18-21,29H,3-4,6,9-12,15-17,22-25H2,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide?
N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide has a molecular weight of 634.80 g/mol, XLogP of 4.74, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2,5-dioxo-1-[6-oxo-6-(prop-2-ynylamino)hexyl]pyrrolidin-3-yl]sulfanylphenyl]methoxy]-N-phenyloctanediamide is sourced from PubChem (CID 135347022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).