N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide

C20H31N3O3S2 — CID 87273201

IUPACN-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCNCCCNC(=O)c1ccccc1O
InChIInChI=1S/C20H31N3O3S2/c24-18-8-3-2-7-17(18)20(26)23-12-5-11-21-13-14-22-19(25)9-4-1-6-16-10-15-27-28-16/h2-3,7-8,16,21,24H,1,4-6,9-15H2,(H,22,25)(H,23,26)
InChIKeyMKPPKLBPTYCUCB-UHFFFAOYSA-N
MW425.62 g/mol
LogP2.93
Rot. Bonds13

About N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide

N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide (PubChem CID 87273201) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
PubChem CID87273201
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC NameN-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCNCCCNC(=O)c1ccccc1O
InChIInChI=1S/C20H31N3O3S2/c24-18-8-3-2-7-17(18)20(26)23-12-5-11-21-13-14-22-19(25)9-4-1-6-16-10-15-27-28-16/h2-3,7-8,16,21,24H,1,4-6,9-15H2,(H,22,25)(H,23,26)
InChIKeyMKPPKLBPTYCUCB-UHFFFAOYSA-N
XLogP2.93
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]ethyl]-2-hydroxybenzamide
CID 87272371
N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide
CID 87273186
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 123566723
N-[2-[5-(dithiolan-3-yl)pentylamino]-2-methylpropyl]-2-hydroxybenzamide
CID 87273970
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
CID 88945486
2-hydroxy-N-[2-[2-[2-[(2-hydroxybenzoyl)amino]ethylamino]ethylamino]ethyl]benzamide
CID 101177175
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 96558071
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide (CID 87273201) is N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide is O=C(CCCCC1CCSS1)NCCNCCCNC(=O)c1ccccc1O.
What is the InChIKey of N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide?
The InChIKey is MKPPKLBPTYCUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c24-18-8-3-2-7-17(18)20(26)23-12-5-11-21-13-14-22-19(25)9-4-1-6-16-10-15-27-28-16/h2-3,7-8,16,21,24H,1,4-6,9-15H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide?
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide has a molecular weight of 425.62 g/mol, XLogP of 2.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 87273201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).