1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

C39H34N8O6S3 — CID 123148044

About 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 123148044) has the molecular formula C39H34N8O6S3 and a molecular weight of 806.95 g/mol. Its IUPAC name is 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
• PubChem CID: 123148044
• Molecular Formula: C39H34N8O6S3
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.18
• IUPAC Name: 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
• SMILES: CC(C)(Sc1nnc(-c2ccoc2)n1S(C)(=O)=O)C(=O)Nc1cccc(-c2cc(-c3nnc(SC4(C(=O)Nc5ccccc5)CC4)n3-c3ccccc3)co2)c1
• InChI: InChI=1S/C39H34N8O6S3/c1-38(2,54-37-45-43-33(26-17-20-52-23-26)47(37)56(3,50)51)34(48)41-29-14-10-11-25(21-29)31-22-27(24-53-31)32-42-44-36(46(32)30-15-8-5-9-16-30)55-39(18-19-39)35(49)40-28-12-6-4-7-13-28/h4-17,20-24H,18-19H2,1-3H3,(H,40,49)(H,41,48)
• InChIKey: RXDRLBBUCHFQOF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 180.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (CID 123148044) is 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is CC(C)(Sc1nnc(-c2ccoc2)n1S(C)(=O)=O)C(=O)Nc1cccc(-c2cc(-c3nnc(SC4(C(=O)Nc5ccccc5)CC4)n3-c3ccccc3)co2)c1.

What is the InChIKey of 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The InChIKey is RXDRLBBUCHFQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N8O6S3/c1-38(2,54-37-45-43-33(26-17-20-52-23-26)47(37)56(3,50)51)34(48)41-29-14-10-11-25(21-29)31-22-27(24-53-31)32-42-44-36(46(32)30-15-8-5-9-16-30)55-39(18-19-39)35(49)40-28-12-6-4-7-13-28/h4-17,20-24H,18-19H2,1-3H3,(H,40,49)(H,41,48).

What are the key properties of 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 806.95 g/mol, XLogP of 7.63, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-[3-[[2-[[5-(furan-3-yl)-4-methylsulfonyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]furan-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123148044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).