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

C52H84N4O22S4 — CID 158024558

IUPAC5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1.O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/2C26H42N2O11S2/c2*29-12-18(32)25(39-26-24(37)23(36)22(35)19(13-30)38-26)21(34)17(31)11-27-14-4-3-5-15(10-14)28-20(33)7-2-1-6-16-8-9-40-41-16/h2*3-5,10,16-19,21-27,29-32,34-37H,1-2,6-9,11-13H2,(H,28,33)
InChIKeyFGLJSYYUFFYZSF-UHFFFAOYSA-N
MW1245.52 g/mol
LogP-1.98
Rot. Bonds32

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

5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide (PubChem CID 158024558) has the molecular formula C52H84N4O22S4 and a molecular weight of 1245.52 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide
PubChem CID158024558
Molecular FormulaC52H84N4O22S4
Molecular Weight1245.52 g/mol
Exact Mass1244.45
IUPAC Name5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1.O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/2C26H42N2O11S2/c2*29-12-18(32)25(39-26-24(37)23(36)22(35)19(13-30)38-26)21(34)17(31)11-27-14-4-3-5-15(10-14)28-20(33)7-2-1-6-16-8-9-40-41-16/h2*3-5,10,16-19,21-27,29-32,34-37H,1-2,6-9,11-13H2,(H,28,33)
InChIKeyFGLJSYYUFFYZSF-UHFFFAOYSA-N
XLogP-1.98
TPSA442.86 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.52
LogP ≤ 5-1.98
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide (CID 158024558) is 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide is O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1.O=C(CCCCC1CCSS1)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-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide?
The InChIKey is FGLJSYYUFFYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H42N2O11S2/c2*29-12-18(32)25(39-26-24(37)23(36)22(35)19(13-30)38-26)21(34)17(31)11-27-14-4-3-5-15(10-14)28-20(33)7-2-1-6-16-8-9-40-41-16/h2*3-5,10,16-19,21-27,29-32,34-37H,1-2,6-9,11-13H2,(H,28,33).
What are the key properties of 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide?
5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide has a molecular weight of 1245.52 g/mol, XLogP of -1.98, 32 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]phenyl]pentanamide is sourced from PubChem (CID 158024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).