6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide

C45H52N14O7S4 — CID 123696032

IUPAC6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide
SMILESCC(=O)CCCCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)CCCC(C(C)=O)c3ccc(CC(=O)Nc4nnc(CCC(=O)CCc5nnc(NC(=O)Cc6ccccn6)s5)s4)nc3)s2)s1
InChIInChI=1S/C45H52N14O7S4/c1-27(60)10-3-4-13-34(63)48-42-56-52-38(67-42)15-5-6-16-39-53-57-43(68-39)49-35(64)14-9-12-33(28(2)61)29-17-18-31(47-26-29)25-37(66)51-45-59-55-41(70-45)22-20-32(62)19-21-40-54-58-44(69-40)50-36(65)24-30-11-7-8-23-46-30/h7-8,11,17-18,23,26,33H,3-6,9-10,12-16,19-22,24-25H2,1-2H3,(H,48,56,63)(H,49,57,64)(H,50,58,65)(H,51,59,66)
InChIKeyKZNHRHBBFRDXCE-UHFFFAOYSA-N
MW1029.27 g/mol
LogP6.51
Rot. Bonds30

About 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide

6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide (PubChem CID 123696032) has the molecular formula C45H52N14O7S4 and a molecular weight of 1029.27 g/mol. Its IUPAC name is 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide.

Molecular Properties

Compound Name6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide
PubChem CID123696032
Molecular FormulaC45H52N14O7S4
Molecular Weight1029.27 g/mol
Exact Mass1028.30
IUPAC Name6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide
SMILESCC(=O)CCCCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)CCCC(C(C)=O)c3ccc(CC(=O)Nc4nnc(CCC(=O)CCc5nnc(NC(=O)Cc6ccccn6)s5)s4)nc3)s2)s1
InChIInChI=1S/C45H52N14O7S4/c1-27(60)10-3-4-13-34(63)48-42-56-52-38(67-42)15-5-6-16-39-53-57-43(68-39)49-35(64)14-9-12-33(28(2)61)29-17-18-31(47-26-29)25-37(66)51-45-59-55-41(70-45)22-20-32(62)19-21-40-54-58-44(69-40)50-36(65)24-30-11-7-8-23-46-30/h7-8,11,17-18,23,26,33H,3-6,9-10,12-16,19-22,24-25H2,1-2H3,(H,48,56,63)(H,49,57,64)(H,50,58,65)(H,51,59,66)
InChIKeyKZNHRHBBFRDXCE-UHFFFAOYSA-N
XLogP6.51
TPSA296.51 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.27
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide?
The IUPAC name of 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide (CID 123696032) is 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide.
What is the SMILES notation for 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide?
The canonical SMILES for 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide is CC(=O)CCCCC(=O)Nc1nnc(CCCCc2nnc(NC(=O)CCCC(C(C)=O)c3ccc(CC(=O)Nc4nnc(CCC(=O)CCc5nnc(NC(=O)Cc6ccccn6)s5)s4)nc3)s2)s1.
What is the InChIKey of 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide?
The InChIKey is KZNHRHBBFRDXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N14O7S4/c1-27(60)10-3-4-13-34(63)48-42-56-52-38(67-42)15-5-6-16-39-53-57-43(68-39)49-35(64)14-9-12-33(28(2)61)29-17-18-31(47-26-29)25-37(66)51-45-59-55-41(70-45)22-20-32(62)19-21-40-54-58-44(69-40)50-36(65)24-30-11-7-8-23-46-30/h7-8,11,17-18,23,26,33H,3-6,9-10,12-16,19-22,24-25H2,1-2H3,(H,48,56,63)(H,49,57,64)(H,50,58,65)(H,51,59,66).
What are the key properties of 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide?
6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide has a molecular weight of 1029.27 g/mol, XLogP of 6.51, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[5-[4-[5-(6-oxoheptanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-[6-[2-oxo-2-[[5-[3-oxo-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-3-pyridinyl]heptanamide is sourced from PubChem (CID 123696032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).