[(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C33H35ClF5N7O3S — CID 138552032

About [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552032) has the molecular formula C33H35ClF5N7O3S and a molecular weight of 740.20 g/mol. Its IUPAC name is [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552032
• Molecular Formula: C33H35ClF5N7O3S
• Molecular Weight: 740.20 g/mol
• Exact Mass: 739.21
• IUPAC Name: [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@@](C)(/N=C(\N)N(C=O)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)c1cc2ccccc2s1
• InChI: InChI=1S/C33H35ClF5N7O3S/c1-30(2,3)16-31(4,25-14-20-7-5-6-8-24(20)50-25)43-28(40)45(18-47)23(15-49-29(48)44-32(11-12-32)33(37,38)39)19-9-10-21(34)22(13-19)46-27(26(35)36)41-17-42-46/h5-10,13-14,17-18,23,26H,11-12,15-16H2,1-4H3,(H2,40,43)(H,44,48)/t23-,31-/m1/s1
• InChIKey: YBXYRHUPYCLVAC-SLGOVJDISA-N
• XLogP: 8.06
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.20
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552032) is [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@@](C)(/N=C(\N)N(C=O)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)c1cc2ccccc2s1.

What is the InChIKey of [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is YBXYRHUPYCLVAC-SLGOVJDISA-N. The full InChI is InChI=1S/C33H35ClF5N7O3S/c1-30(2,3)16-31(4,25-14-20-7-5-6-8-24(20)50-25)43-28(40)45(18-47)23(15-49-29(48)44-32(11-12-32)33(37,38)39)19-9-10-21(34)22(13-19)46-27(26(35)36)41-17-42-46/h5-10,13-14,17-18,23,26H,11-12,15-16H2,1-4H3,(H2,40,43)(H,44,48)/t23-,31-/m1/s1.

What are the key properties of [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 740.20 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[N'-[(2R)-2-(1-benzothiophen-2-yl)-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).