methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H42N4O8 — CID 70323842

About methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70323842) has the molecular formula C39H42N4O8 and a molecular weight of 694.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70323842
• Molecular Formula: C39H42N4O8
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.30
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C[C@](O)(C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1)C(C)C
• InChI: InChI=1S/C39H42N4O8/c1-24(2)34(41-38(47)49-3)36(45)42-43(21-25-13-15-26(16-14-25)27-17-18-32-33(20-27)51-23-50-32)22-39(48,29-10-5-4-6-11-29)37(46)40-35-30-12-8-7-9-28(30)19-31(35)44/h4-18,20,24,31,34-35,44,48H,19,21-23H2,1-3H3,(H,40,46)(H,41,47)(H,42,45)/t31-,34+,35+,39-/m1/s1
• InChIKey: BPZGGUDAAWZHIN-JLRXDUNCSA-N
• XLogP: 3.96
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70323842) is methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C[C@](O)(C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BPZGGUDAAWZHIN-JLRXDUNCSA-N. The full InChI is InChI=1S/C39H42N4O8/c1-24(2)34(41-38(47)49-3)36(45)42-43(21-25-13-15-26(16-14-25)27-17-18-32-33(20-27)51-23-50-32)22-39(48,29-10-5-4-6-11-29)37(46)40-35-30-12-8-7-9-28(30)19-31(35)44/h4-18,20,24,31,34-35,44,48H,19,21-23H2,1-3H3,(H,40,46)(H,41,47)(H,42,45)/t31-,34+,35+,39-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 694.79 g/mol, XLogP of 3.96, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-phenylpropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70323842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).