N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C48H48N14O6S5 — CID 123790746

IUPACN-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cccc(-c4ccnc(CC(=O)Nc5nnc(CCS(=O)(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)c4)c3)s2)s1
InChIInChI=1S/C48H48N14O6S5/c63-37(26-31-11-4-3-5-12-31)51-45-59-55-41(69-45)16-6-1-2-7-17-42-56-60-46(70-42)52-38(64)27-32-13-10-14-33(25-32)34-18-22-50-36(28-34)30-40(66)54-48-62-58-44(72-48)20-24-73(67,68)23-19-43-57-61-47(71-43)53-39(65)29-35-15-8-9-21-49-35/h3-5,8-15,18,21-22,25,28H,1-2,6-7,16-17,19-20,23-24,26-27,29-30H2,(H,51,59,63)(H,52,60,64)(H,53,61,65)(H,54,62,66)
InChIKeyVGNBFRSJYAMJAM-UHFFFAOYSA-N
MW1077.34 g/mol
LogP6.82
Rot. Bonds26

About N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 123790746) has the molecular formula C48H48N14O6S5 and a molecular weight of 1077.34 g/mol. Its IUPAC name is N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID123790746
Molecular FormulaC48H48N14O6S5
Molecular Weight1077.34 g/mol
Exact Mass1076.25
IUPAC NameN-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cccc(-c4ccnc(CC(=O)Nc5nnc(CCS(=O)(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)c4)c3)s2)s1
InChIInChI=1S/C48H48N14O6S5/c63-37(26-31-11-4-3-5-12-31)51-45-59-55-41(69-45)16-6-1-2-7-17-42-56-60-46(70-42)52-38(64)27-32-13-10-14-33(25-32)34-18-22-50-36(28-34)30-40(66)54-48-62-58-44(72-48)20-24-73(67,68)23-19-43-57-61-47(71-43)53-39(65)29-35-15-8-9-21-49-35/h3-5,8-15,18,21-22,25,28H,1-2,6-7,16-17,19-20,23-24,26-27,29-30H2,(H,51,59,63)(H,52,60,64)(H,53,61,65)(H,54,62,66)
InChIKeyVGNBFRSJYAMJAM-UHFFFAOYSA-N
XLogP6.82
TPSA279.44 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.34
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide with MolForge

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Related Compounds

CID 74982575
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CID 90163202
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CID 90163204
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CID 90163298
CID 90163298
CID 90163425
CID 90163425
CID 162658100
CID 162658100
CID 162661966
CID 162661966
CID 90163190
CID 90163190
CID 74982573
CID 74982573
CID 74982614
CID 74982614
CID 89639625
CID 89639625

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 123790746) is N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cccc(-c4ccnc(CC(=O)Nc5nnc(CCS(=O)(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)c4)c3)s2)s1.
What is the InChIKey of N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is VGNBFRSJYAMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N14O6S5/c63-37(26-31-11-4-3-5-12-31)51-45-59-55-41(69-45)16-6-1-2-7-17-42-56-60-46(70-42)52-38(64)27-32-13-10-14-33(25-32)34-18-22-50-36(28-34)30-40(66)54-48-62-58-44(72-48)20-24-73(67,68)23-19-43-57-61-47(71-43)53-39(65)29-35-15-8-9-21-49-35/h3-5,8-15,18,21-22,25,28H,1-2,6-7,16-17,19-20,23-24,26-27,29-30H2,(H,51,59,63)(H,52,60,64)(H,53,61,65)(H,54,62,66).
What are the key properties of N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 1077.34 g/mol, XLogP of 6.82, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[5-[[2-[3-[2-[2-oxo-2-[[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 123790746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).