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

C42H48N4O8 — CID 44818444

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

methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 44818444) has the molecular formula C42H48N4O8 and a molecular weight of 736.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 44818444
• Molecular Formula: C42H48N4O8
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.35
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(C)(C)C
• InChI: InChI=1S/C42H48N4O8/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(25-28-14-16-29(17-15-28)30-18-19-34-35(23-30)54-26-53-34)21-20-42(51,24-27-10-6-5-7-11-27)39(49)43-36-32-13-9-8-12-31(32)22-33(36)47/h5-19,23,33,36-37,47,51H,20-22,24-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t33-,36+,37-,42-/m1/s1
• InChIKey: OQGKNQJQHWPCKR-WOXAJLDKSA-N
• XLogP: 4.82
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	4.82
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-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 44818444) is methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-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-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(C)(C)C.

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

The InChIKey is OQGKNQJQHWPCKR-WOXAJLDKSA-N. The full InChI is InChI=1S/C42H48N4O8/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(25-28-14-16-29(17-15-28)30-18-19-34-35(23-30)54-26-53-34)21-20-42(51,24-27-10-6-5-7-11-27)39(49)43-36-32-13-9-8-12-31(32)22-33(36)47/h5-19,23,33,36-37,47,51H,20-22,24-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t33-,36+,37-,42-/m1/s1.

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

methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 736.87 g/mol, XLogP of 4.82, 13 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-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 44818444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).