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

C41H46F2N4O6 — CID 44818443

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

methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 44818443) has the molecular formula C41H46F2N4O6 and a molecular weight of 728.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 44818443
• Molecular Formula: C41H46F2N4O6
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.34
• IUPAC Name: methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]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(-c2cc(F)cc(F)c2)cc1)C(C)(C)C
• InChI: InChI=1S/C41H46F2N4O6/c1-40(2,3)36(45-39(51)53-4)37(49)46-47(25-27-14-16-28(17-15-27)30-20-31(42)23-32(43)21-30)19-18-41(52,24-26-10-6-5-7-11-26)38(50)44-35-33-13-9-8-12-29(33)22-34(35)48/h5-17,20-21,23,34-36,48,52H,18-19,22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,49)/t34-,35+,36-,41-/m1/s1
• InChIKey: QLAREOLVXSXWGS-IBHRRMRLSA-N
• XLogP: 5.37
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 44818443) is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]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(-c2cc(F)cc(F)c2)cc1)C(C)(C)C.

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

The InChIKey is QLAREOLVXSXWGS-IBHRRMRLSA-N. The full InChI is InChI=1S/C41H46F2N4O6/c1-40(2,3)36(45-39(51)53-4)37(49)46-47(25-27-14-16-28(17-15-27)30-20-31(42)23-32(43)21-30)19-18-41(52,24-26-10-6-5-7-11-26)38(50)44-35-33-13-9-8-12-29(33)22-34(35)48/h5-17,20-21,23,34-36,48,52H,18-19,22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,49)/t34-,35+,36-,41-/m1/s1.

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

methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 728.84 g/mol, XLogP of 5.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[[4-(3,5-difluorophenyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 44818443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).