[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C42H57N7O9 — CID 68688028

About [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68688028) has the molecular formula C42H57N7O9 and a molecular weight of 803.96 g/mol. Its IUPAC name is [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68688028
• Molecular Formula: C42H57N7O9
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.42
• IUPAC Name: [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc2c(c1)OCCO2)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(CO)n2)C1=O
• InChI: InChI=1S/C42H57N7O9/c1-6-27(2)36(49-18-17-47(41(49)56)24-30-13-10-14-31(26-50)43-30)38(52)44-32(21-28-11-8-7-9-12-28)33(51)25-48(46-39(53)37(42(3,4)5)45-40(54)55)23-29-15-16-34-35(22-29)58-20-19-57-34/h7-16,22,27,32-33,36-37,45,50-51H,6,17-21,23-26H2,1-5H3,(H,44,52)(H,46,53)(H,54,55)/t27-,32-,33-,36-,37+/m0/s1
• InChIKey: ZNAQCIMBRSWNPS-UHURDUCVSA-N
• XLogP: 3.30
• TPSA: 206.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68688028) is [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc2c(c1)OCCO2)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(CO)n2)C1=O.

What is the InChIKey of [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is ZNAQCIMBRSWNPS-UHURDUCVSA-N. The full InChI is InChI=1S/C42H57N7O9/c1-6-27(2)36(49-18-17-47(41(49)56)24-30-13-10-14-31(26-50)43-30)38(52)44-32(21-28-11-8-7-9-12-28)33(51)25-48(46-39(53)37(42(3,4)5)45-40(54)55)23-29-15-16-34-35(22-29)58-20-19-57-34/h7-16,22,27,32-33,36-37,45,50-51H,6,17-21,23-26H2,1-5H3,(H,44,52)(H,46,53)(H,54,55)/t27-,32-,33-,36-,37+/m0/s1.

What are the key properties of [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 803.96 g/mol, XLogP of 3.30, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68688028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).