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

C37H62N4O13S2 — CID 89315930

IUPAC4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide
SMILESCCCC(C)(CCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1)CNC(=O)CNC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H62N4O13S2/c1-3-13-37(2,21-40-30(48)18-39-28(46)10-5-4-9-24-12-15-55-56-24)14-11-29(47)41-23-8-6-7-22(16-23)38-17-25(44)31(49)35(26(45)19-42)54-36-34(52)33(51)32(50)27(20-43)53-36/h6-8,16,24-27,31-36,38,42-45,49-52H,3-5,9-15,17-21H2,1-2H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyVGBXHZOGFHNGOV-UHFFFAOYSA-N
MW835.05 g/mol
LogP-0.17
Rot. Bonds25

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

4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide (PubChem CID 89315930) has the molecular formula C37H62N4O13S2 and a molecular weight of 835.05 g/mol. Its IUPAC name is 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide.

Molecular Properties

Compound Name4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide
PubChem CID89315930
Molecular FormulaC37H62N4O13S2
Molecular Weight835.05 g/mol
Exact Mass834.38
IUPAC Name4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide
SMILESCCCC(C)(CCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1)CNC(=O)CNC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H62N4O13S2/c1-3-13-37(2,21-40-30(48)18-39-28(46)10-5-4-9-24-12-15-55-56-24)14-11-29(47)41-23-8-6-7-22(16-23)38-17-25(44)31(49)35(26(45)19-42)54-36-34(52)33(51)32(50)27(20-43)53-36/h6-8,16,24-27,31-36,38,42-45,49-52H,3-5,9-15,17-21H2,1-2H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyVGBXHZOGFHNGOV-UHFFFAOYSA-N
XLogP-0.17
TPSA279.63 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 5-0.17
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 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide?
The IUPAC name of 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide (CID 89315930) is 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide.
What is the SMILES notation for 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide?
The canonical SMILES for 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide is CCCC(C)(CCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1)CNC(=O)CNC(=O)CCCCC1CCSS1.
What is the InChIKey of 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide?
The InChIKey is VGBXHZOGFHNGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N4O13S2/c1-3-13-37(2,21-40-30(48)18-39-28(46)10-5-4-9-24-12-15-55-56-24)14-11-29(47)41-23-8-6-7-22(16-23)38-17-25(44)31(49)35(26(45)19-42)54-36-34(52)33(51)32(50)27(20-43)53-36/h6-8,16,24-27,31-36,38,42-45,49-52H,3-5,9-15,17-21H2,1-2H3,(H,39,46)(H,40,48)(H,41,47).
What are the key properties of 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide?
4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide has a molecular weight of 835.05 g/mol, XLogP of -0.17, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-methyl-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]heptanamide is sourced from PubChem (CID 89315930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).