[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

C33H38ClN9O3 — CID 139305990

About [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (PubChem CID 139305990) has the molecular formula C33H38ClN9O3 and a molecular weight of 644.18 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• PubChem CID: 139305990
• Molecular Formula: C33H38ClN9O3
• Molecular Weight: 644.18 g/mol
• Exact Mass: 643.28
• IUPAC Name: [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-n2cncn2)c1
• InChI: InChI=1S/C33H38ClN9O3/c1-33(2,3)18-37-31(35)43(30(44)22-6-4-21(5-7-22)24-15-38-41(16-24)26-11-12-26)29(17-46-32(45)40-25-9-10-25)23-8-13-27(34)28(14-23)42-20-36-19-39-42/h4-8,13-16,19-20,25-26,29H,9-12,17-18H2,1-3H3,(H2,35,37)(H,40,45)/t29-/m1/s1
• InChIKey: HLKHFTAJVSYQAS-GDLZYMKVSA-N
• XLogP: 5.55
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.18
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (CID 139305990) is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-n2cncn2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The InChIKey is HLKHFTAJVSYQAS-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H38ClN9O3/c1-33(2,3)18-37-31(35)43(30(44)22-6-4-21(5-7-22)24-15-38-41(16-24)26-11-12-26)29(17-46-32(45)40-25-9-10-25)23-8-13-27(34)28(14-23)42-20-36-19-39-42/h4-8,13-16,19-20,25-26,29H,9-12,17-18H2,1-3H3,(H2,35,37)(H,40,45)/t29-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate has a molecular weight of 644.18 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139305990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).