1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

C53H49FN12O3S6 — CID 123326778

About 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 123326778) has the molecular formula C53H49FN12O3S6 and a molecular weight of 1113.46 g/mol. Its IUPAC name is 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
• PubChem CID: 123326778
• Molecular Formula: C53H49FN12O3S6
• Molecular Weight: 1113.46 g/mol
• Exact Mass: 1112.24
• IUPAC Name: 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
• SMILES: CCn1c(SC(C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccc(-c6ccc(-c7nnc(SC8(C(=O)Nc9ccccc9)CC8)n7CC)s6)cc5)n4CC)s3)cc2)C2CC2)nnc1-c1cccs1
• InChI: InChI=1S/C53H49FN12O3S6/c1-4-64-44(39-13-10-30-70-39)58-61-50(64)73-42(33-14-15-33)47(67)55-35-20-16-31(17-21-35)37-24-26-40(71-37)45-59-62-51(65(45)5-2)74-43(54)48(68)56-36-22-18-32(19-23-36)38-25-27-41(72-38)46-60-63-52(66(46)6-3)75-53(28-29-53)49(69)57-34-11-8-7-9-12-34/h7-13,16-27,30,33,42-43H,4-6,14-15,28-29H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)
• InChIKey: BDXLQSPQNIOXRQ-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 179.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.46
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (CID 123326778) is 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is CCn1c(SC(C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccc(-c6ccc(-c7nnc(SC8(C(=O)Nc9ccccc9)CC8)n7CC)s6)cc5)n4CC)s3)cc2)C2CC2)nnc1-c1cccs1.

What is the InChIKey of 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

The InChIKey is BDXLQSPQNIOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49FN12O3S6/c1-4-64-44(39-13-10-30-70-39)58-61-50(64)73-42(33-14-15-33)47(67)55-35-20-16-31(17-21-35)37-24-26-40(71-37)45-59-62-51(65(45)5-2)74-43(54)48(68)56-36-22-18-32(19-23-36)38-25-27-41(72-38)46-60-63-52(66(46)6-3)75-53(28-29-53)49(69)57-34-11-8-7-9-12-34/h7-13,16-27,30,33,42-43H,4-6,14-15,28-29H2,1-3H3,(H,55,67)(H,56,68)(H,57,69).

What are the key properties of 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?

1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 1113.46 g/mol, XLogP of 12.84, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-[4-[[2-[[5-[5-[4-[[2-cyclopropyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-fluoroacetyl]amino]phenyl]thiophen-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123326778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).