[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate

C₃₀H₃₂ClN₉O₃ — CID 155110319

About [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 155110319) has the molecular formula C₃₀H₃₂ClN₉O₃ and a molecular weight of 602.10 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 155110319
• Molecular Formula: C₃₀H₃₂ClN₉O₃
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.23
• IUPAC Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate
• SMILES: C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)cc1)[C@H](COC(=O)NC1(C)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1
• InChI: InChI=1S/C30H32ClN9O3/c1-30(11-12-30)37-29(42)43-16-25(20-7-10-24(31)23(13-20)26-34-17-35-38-26)40(28(32)33-2)27(41)19-5-3-18(4-6-19)21-14-36-39(15-21)22-8-9-22/h3-7,10,13-15,17,22,25H,8-9,11-12,16H2,1-2H3,(H2,32,33)(H,37,42)(H,34,35,38)/t25-/m1/s1
• InChIKey: ABGDYQNOPYAZKE-RUZDIDTESA-N
• XLogP: 4.73
• TPSA: 156.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate (CID 155110319) is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)cc1)[C@H](COC(=O)NC1(C)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is ABGDYQNOPYAZKE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32ClN9O3/c1-30(11-12-30)37-29(42)43-16-25(20-7-10-24(31)23(13-20)26-34-17-35-38-26)40(28(32)33-2)27(41)19-5-3-18(4-6-19)21-14-36-39(15-21)22-8-9-22/h3-7,10,13-15,17,22,25H,8-9,11-12,16H2,1-2H3,(H2,32,33)(H,37,42)(H,34,35,38)/t25-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate?

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 602.10 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 155110319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155110319 — identifiers, structure, computed properties (public domain)

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