3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide

C56H86N8O17S2 — CID 90260124

IUPAC3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCC(CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)C(CCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1
InChIInChI=1S/C56H86N8O17S2/c65-31-42(68)23-46(71)49(74)27-57-36-6-3-9-39(20-36)62-53(78)15-14-34(18-54(79)63-40-10-4-7-37(21-40)58-28-50(75)47(72)24-43(69)32-66)35(26-60-56(81)30-61-52(77)13-2-1-12-45-16-17-82-83-45)19-55(80)64-41-11-5-8-38(22-41)59-29-51(76)48(73)25-44(70)33-67/h3-11,20-22,34-35,42-51,57-59,65-76H,1-2,12-19,23-33H2,(H,60,81)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyVNBZJIALGNLACS-UHFFFAOYSA-N
MW1207.48 g/mol
LogP0.27
Rot. Bonds41

About 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide

3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide (PubChem CID 90260124) has the molecular formula C56H86N8O17S2 and a molecular weight of 1207.48 g/mol. Its IUPAC name is 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide.

Molecular Properties

Compound Name3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide
PubChem CID90260124
Molecular FormulaC56H86N8O17S2
Molecular Weight1207.48 g/mol
Exact Mass1206.56
IUPAC Name3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)NCC(CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)C(CCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1
InChIInChI=1S/C56H86N8O17S2/c65-31-42(68)23-46(71)49(74)27-57-36-6-3-9-39(20-36)62-53(78)15-14-34(18-54(79)63-40-10-4-7-37(21-40)58-28-50(75)47(72)24-43(69)32-66)35(26-60-56(81)30-61-52(77)13-2-1-12-45-16-17-82-83-45)19-55(80)64-41-11-5-8-38(22-41)59-29-51(76)48(73)25-44(70)33-67/h3-11,20-22,34-35,42-51,57-59,65-76H,1-2,12-19,23-33H2,(H,60,81)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyVNBZJIALGNLACS-UHFFFAOYSA-N
XLogP0.27
TPSA424.35 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.48
LogP ≤ 50.27
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide?
The IUPAC name of 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide (CID 90260124) is 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide.
What is the SMILES notation for 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide?
The canonical SMILES for 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide is O=C(CCCCC1CCSS1)NCC(=O)NCC(CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)C(CCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1)CC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1.
What is the InChIKey of 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide?
The InChIKey is VNBZJIALGNLACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N8O17S2/c65-31-42(68)23-46(71)49(74)27-57-36-6-3-9-39(20-36)62-53(78)15-14-34(18-54(79)63-40-10-4-7-37(21-40)58-28-50(75)47(72)24-43(69)32-66)35(26-60-56(81)30-61-52(77)13-2-1-12-45-16-17-82-83-45)19-55(80)64-41-11-5-8-38(22-41)59-29-51(76)48(73)25-44(70)33-67/h3-11,20-22,34-35,42-51,57-59,65-76H,1-2,12-19,23-33H2,(H,60,81)(H,61,77)(H,62,78)(H,63,79)(H,64,80).
What are the key properties of 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide?
3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide has a molecular weight of 1207.48 g/mol, XLogP of 0.27, 41 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]methyl]-4-[2-oxo-2-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]ethyl]-N,N'-bis[3-(2,3,5,6-tetrahydroxyhexylamino)phenyl]heptanediamide is sourced from PubChem (CID 90260124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).