[3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride

C24H37Cl2N7O6 — CID 70097795

About [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride

[3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride (PubChem CID 70097795) has the molecular formula C24H37Cl2N7O6 and a molecular weight of 590.51 g/mol. Its IUPAC name is [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride
• PubChem CID: 70097795
• Molecular Formula: C24H37Cl2N7O6
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.22
• IUPAC Name: [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride
• SMILES: CC(C)OC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C3NN3OC(=O)N3CCN(C)CC3)cc2)C1=O.Cl.Cl
• InChI: InChI=1S/C24H35N7O6.2ClH/c1-16(2)36-20(32)8-10-25-23(34)26-19-9-11-30(22(19)33)18-6-4-17(5-7-18)21-27-31(21)37-24(35)29-14-12-28(3)13-15-29;;/h4-7,16,19,21,27H,8-15H2,1-3H3,(H2,25,26,34);2*1H/t19-,21?,31?;;/m0../s1
• InChIKey: YYAIUDXHMMBRCC-BKKJLRDLSA-N
• XLogP: 1.39
• TPSA: 145.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride?

The IUPAC name of [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride (CID 70097795) is [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride.

What is the SMILES notation for [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride?

The canonical SMILES for [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride is CC(C)OC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C3NN3OC(=O)N3CCN(C)CC3)cc2)C1=O.Cl.Cl.

What is the InChIKey of [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride?

The InChIKey is YYAIUDXHMMBRCC-BKKJLRDLSA-N. The full InChI is InChI=1S/C24H35N7O6.2ClH/c1-16(2)36-20(32)8-10-25-23(34)26-19-9-11-30(22(19)33)18-6-4-17(5-7-18)21-27-31(21)37-24(35)29-14-12-28(3)13-15-29;;/h4-7,16,19,21,27H,8-15H2,1-3H3,(H2,25,26,34);2*1H/t19-,21?,31?;;/m0../s1.

What are the key properties of [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride?

[3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride has a molecular weight of 590.51 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(3S)-2-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)carbamoylamino]pyrrolidin-1-yl]phenyl]diaziridin-1-yl] 4-methylpiperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 70097795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).