methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H63N7O9 — CID 11585970

About methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11585970) has the molecular formula C45H63N7O9 and a molecular weight of 846.04 g/mol. Its IUPAC name is methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11585970
• Molecular Formula: C45H63N7O9
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.47
• IUPAC Name: methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NN(Cc1ccc2c(c1)OCCO2)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C45H63N7O9/c1-43(2,3)37(48-41(56)59-9)39(54)49-51(26-30-18-19-34-35(25-30)61-23-22-60-34)28-33(53)32(24-29-14-11-10-12-15-29)47-40(55)38(44(4,5)6)52-21-20-50(42(52)57)27-31-16-13-17-36(46-31)45(7,8)58/h10-19,25,32-33,37-38,53,58H,20-24,26-28H2,1-9H3,(H,47,55)(H,48,56)(H,49,54)
• InChIKey: KRYSTCMJSRNQRG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 195.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11585970) is methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NN(Cc1ccc2c(c1)OCCO2)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KRYSTCMJSRNQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N7O9/c1-43(2,3)37(48-41(56)59-9)39(54)49-51(26-30-18-19-34-35(25-30)61-23-22-60-34)28-33(53)32(24-29-14-11-10-12-15-29)47-40(55)38(44(4,5)6)52-21-20-50(42(52)57)27-31-16-13-17-36(46-31)45(7,8)58/h10-19,25,32-33,37-38,53,58H,20-24,26-28H2,1-9H3,(H,47,55)(H,48,56)(H,49,54).

What are the key properties of methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 846.04 g/mol, XLogP of 4.12, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-hydroxy-3-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11585970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).