benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride

C44H47ClN8O7 — CID 165029035

About benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride

benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride (PubChem CID 165029035) has the molecular formula C44H47ClN8O7 and a molecular weight of 835.36 g/mol. Its IUPAC name is benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
• PubChem CID: 165029035
• Molecular Formula: C44H47ClN8O7
• Molecular Weight: 835.36 g/mol
• Exact Mass: 834.33
• IUPAC Name: benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1cc(C)nn1-c1cccc(CN)c1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNC(=O)OCc3ccccc3)c2)n1.Cl
• InChI: InChI=1S/C30H29N5O5.C14H17N3O2.ClH/c1-20-15-26(29(38)33-25(27(36)28(31)37)17-21-9-4-2-5-10-21)35(34-20)24-14-8-13-23(16-24)18-32-30(39)40-19-22-11-6-3-7-12-22;1-3-19-14(18)13-7-10(2)16-17(13)12-6-4-5-11(8-12)9-15;/h2-16,25H,17-19H2,1H3,(H2,31,37)(H,32,39)(H,33,38);4-8H,3,9,15H2,1-2H3;1H/t25-;;/m0../s1
• InChIKey: NHWZSAGKLKUEOY-WLOLSGMKSA-N
• XLogP: 5.24
• TPSA: 215.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.36
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride?

The IUPAC name of benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride (CID 165029035) is benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride.

What is the SMILES notation for benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride?

The canonical SMILES for benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1cc(C)nn1-c1cccc(CN)c1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNC(=O)OCc3ccccc3)c2)n1.Cl.

What is the InChIKey of benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride?

The InChIKey is NHWZSAGKLKUEOY-WLOLSGMKSA-N. The full InChI is InChI=1S/C30H29N5O5.C14H17N3O2.ClH/c1-20-15-26(29(38)33-25(27(36)28(31)37)17-21-9-4-2-5-10-21)35(34-20)24-14-8-13-23(16-24)18-32-30(39)40-19-22-11-6-3-7-12-22;1-3-19-14(18)13-7-10(2)16-17(13)12-6-4-5-11(8-12)9-15;/h2-16,25H,17-19H2,1H3,(H2,31,37)(H,32,39)(H,33,38);4-8H,3,9,15H2,1-2H3;1H/t25-;;/m0../s1.

What are the key properties of benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride?

benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride has a molecular weight of 835.36 g/mol, XLogP of 5.24, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 165029035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).