5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide

C32H52N4O13S2 — CID 59025264

IUPAC5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C32H52N4O13S2/c37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/h3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42)
InChIKeyCHWVOGOVFYACDU-UHFFFAOYSA-N
MW764.92 g/mol
LogP-1.98
Rot. Bonds22

About 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide

5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide (PubChem CID 59025264) has the molecular formula C32H52N4O13S2 and a molecular weight of 764.92 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
PubChem CID59025264
Molecular FormulaC32H52N4O13S2
Molecular Weight764.92 g/mol
Exact Mass764.30
IUPAC Name5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C32H52N4O13S2/c37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/h3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42)
InChIKeyCHWVOGOVFYACDU-UHFFFAOYSA-N
XLogP-1.98
TPSA279.63 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 5-1.98
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 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide (CID 59025264) is 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide is O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
The InChIKey is CHWVOGOVFYACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O13S2/c37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/h3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42).
What are the key properties of 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide has a molecular weight of 764.92 g/mol, XLogP of -1.98, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide is sourced from PubChem (CID 59025264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).