N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide

C31H50N4O13S2 — CID 59025285

IUPACN-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1
InChIInChI=1S/C31H50N4O13S2/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40)
InChIKeyMPKKZIRGYHRUFI-UHFFFAOYSA-N
MW750.89 g/mol
LogP-2.97
Rot. Bonds21

About N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide

N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide (PubChem CID 59025285) has the molecular formula C31H50N4O13S2 and a molecular weight of 750.89 g/mol. Its IUPAC name is N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide
PubChem CID59025285
Molecular FormulaC31H50N4O13S2
Molecular Weight750.89 g/mol
Exact Mass750.28
IUPAC NameN-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1
InChIInChI=1S/C31H50N4O13S2/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40)
InChIKeyMPKKZIRGYHRUFI-UHFFFAOYSA-N
XLogP-2.97
TPSA279.63 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 5-2.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide?
The IUPAC name of N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide (CID 59025285) is N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide.
What is the SMILES notation for N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide?
The canonical SMILES for N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide is O=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1.
What is the InChIKey of N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide?
The InChIKey is MPKKZIRGYHRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O13S2/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40).
What are the key properties of N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide?
N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide has a molecular weight of 750.89 g/mol, XLogP of -2.97, 21 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide is sourced from PubChem (CID 59025285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).