benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C41H45N7O8 — CID 22816227

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 22816227) has the molecular formula C41H45N7O8 and a molecular weight of 763.85 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 22816227
• Molecular Formula: C41H45N7O8
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.33
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NN
• InChI: InChI=1S/C41H45N7O8/c1-26(37(50)48-42)44-38(51)34(20-27-16-18-31(19-17-27)55-24-28-10-4-2-5-11-28)45-40(53)36(23-49)46-39(52)35(21-30-22-43-33-15-9-8-14-32(30)33)47-41(54)56-25-29-12-6-3-7-13-29/h2-19,22,26,34-36,43,49H,20-21,23-25,42H2,1H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,50)/t26-,34+,35+,36+/m1/s1
• InChIKey: JIKMGBKXPJQKAR-FBCAFTLCSA-N
• XLogP: 2.28
• TPSA: 226.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 22816227) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NN.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JIKMGBKXPJQKAR-FBCAFTLCSA-N. The full InChI is InChI=1S/C41H45N7O8/c1-26(37(50)48-42)44-38(51)34(20-27-16-18-31(19-17-27)55-24-28-10-4-2-5-11-28)45-40(53)36(23-49)46-39(52)35(21-30-22-43-33-15-9-8-14-32(30)33)47-41(54)56-25-29-12-6-3-7-13-29/h2-19,22,26,34-36,43,49H,20-21,23-25,42H2,1H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,50)/t26-,34+,35+,36+/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 763.85 g/mol, XLogP of 2.28, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22816227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).