[(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C39H51IN6O8 — CID 163519392

About [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 163519392) has the molecular formula C39H51IN6O8 and a molecular weight of 858.77 g/mol. Its IUPAC name is [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 163519392
• Molecular Formula: C39H51IN6O8
• Molecular Weight: 858.77 g/mol
• Exact Mass: 858.28
• IUPAC Name: [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)OCI)CC3)CC2)cc(C)c1OC=O
• InChI: InChI=1S/C39H51IN6O8/c1-27-21-29(22-28(2)36(27)53-26-47)23-34(37(49)44-19-17-43(18-20-44)31-8-12-42(13-9-31)24-35(48)52-25-40)54-39(51)45-14-10-32(11-15-45)46-16-7-30-5-3-4-6-33(30)41-38(46)50/h3-6,21-22,26,31-32,34H,7-20,23-25H2,1-2H3,(H,41,50)/t34-/m1/s1
• InChIKey: DJLKGIYUIAIMDF-UUWRZZSWSA-N
• XLogP: 3.99
• TPSA: 141.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 163519392) is [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)OCI)CC3)CC2)cc(C)c1OC=O.

What is the InChIKey of [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is DJLKGIYUIAIMDF-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H51IN6O8/c1-27-21-29(22-28(2)36(27)53-26-47)23-34(37(49)44-19-17-43(18-20-44)31-8-12-42(13-9-31)24-35(48)52-25-40)54-39(51)45-14-10-32(11-15-45)46-16-7-30-5-3-4-6-33(30)41-38(46)50/h3-6,21-22,26,31-32,34H,7-20,23-25H2,1-2H3,(H,41,50)/t34-/m1/s1.

What are the key properties of [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 858.77 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-formyloxy-3,5-dimethylphenyl)-1-[4-[1-[2-(iodomethoxy)-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163519392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).