[(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C32H34ClF5N10O3 — CID 139305391

About [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305391) has the molecular formula C32H34ClF5N10O3 and a molecular weight of 737.13 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305391
• Molecular Formula: C32H34ClF5N10O3
• Molecular Weight: 737.13 g/mol
• Exact Mass: 736.24
• IUPAC Name: [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C32H34ClF5N10O3/c1-30(2,3)12-13-40-28(39)48(26(49)19-6-4-18(5-7-19)21-15-41-47(16-21)27(34)35)24(17-51-29(50)42-31(10-11-31)32(36,37)38)20-8-9-23(33)22(14-20)25-43-45-46-44-25/h4-9,14-16,24,27H,10-13,17H2,1-3H3,(H2,39,40)(H,42,50)(H,43,44,45,46)/t24-/m1/s1
• InChIKey: QDJBKDAJHPBVLZ-XMMPIXPASA-N
• XLogP: 6.53
• TPSA: 169.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305391) is [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2nn[nH]n2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is QDJBKDAJHPBVLZ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34ClF5N10O3/c1-30(2,3)12-13-40-28(39)48(26(49)19-6-4-18(5-7-19)21-15-41-47(16-21)27(34)35)24(17-51-29(50)42-31(10-11-31)32(36,37)38)20-8-9-23(33)22(14-20)25-43-45-46-44-25/h4-9,14-16,24,27H,10-13,17H2,1-3H3,(H2,39,40)(H,42,50)(H,43,44,45,46)/t24-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 737.13 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).