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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide

C54H53FN12O3S6 — CID 146616422

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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide (PubChem CID 146616422) has the molecular formula C54H53FN12O3S6 and a molecular weight of 1129.50 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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide
• PubChem CID: 146616422
• Molecular Formula: C54H53FN12O3S6
• Molecular Weight: 1129.50 g/mol
• Exact Mass: 1128.27
• 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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide
• SMILES: CCn1c(SC(C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccc(-c6ccc(-c7nnc(SC8(C(=O)NC9=CCC(C)C=C9)CC8)n7CC)s6)cc5)n4CC)s3)cc2)C2CC2)nnc1-c1cccs1
• InChI: InChI=1S/C54H53FN12O3S6/c1-5-65-45(40-9-8-30-71-40)59-62-51(65)74-43(34-12-13-34)48(68)56-35-20-14-32(15-21-35)38-24-26-41(72-38)46-60-63-52(66(46)6-2)75-44(55)49(69)57-36-22-16-33(17-23-36)39-25-27-42(73-39)47-61-64-53(67(47)7-3)76-54(28-29-54)50(70)58-37-18-10-31(4)11-19-37/h8-10,14-27,30-31,34,43-44H,5-7,11-13,28-29H2,1-4H3,(H,56,68)(H,57,69)(H,58,70)
• InChIKey: LPKPXQROXPMHSL-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 179.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.50
LogP ≤ 5	12.80
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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide (CID 146616422) 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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide is CCn1c(SC(C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccc(-c6ccc(-c7nnc(SC8(C(=O)NC9=CCC(C)C=C9)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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide?

The InChIKey is LPKPXQROXPMHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53FN12O3S6/c1-5-65-45(40-9-8-30-71-40)59-62-51(65)74-43(34-12-13-34)48(68)56-35-20-14-32(15-21-35)38-24-26-41(72-38)46-60-63-52(66(46)6-2)75-44(55)49(69)57-36-22-16-33(17-23-36)39-25-27-42(73-39)47-61-64-53(67(47)7-3)76-54(28-29-54)50(70)58-37-18-10-31(4)11-19-37/h8-10,14-27,30-31,34,43-44H,5-7,11-13,28-29H2,1-4H3,(H,56,68)(H,57,69)(H,58,70).

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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide has a molecular weight of 1129.50 g/mol, XLogP of 12.80, 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-(4-methylcyclohexa-1,5-dien-1-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).