tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate

C40H56N6O8 — CID 67273862

About tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67273862) has the molecular formula C40H56N6O8 and a molecular weight of 748.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 67273862
• Molecular Formula: C40H56N6O8
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.42
• IUPAC Name: tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: COc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C40H56N6O8/c1-27-24-28(25-33(52-5)35(27)47)26-34(36(48)43-22-20-42(21-23-43)30-11-15-45(16-12-30)39(51)54-40(2,3)4)53-38(50)44-17-13-31(14-18-44)46-19-10-29-8-6-7-9-32(29)41-37(46)49/h6-9,24-25,30-31,34,47H,10-23,26H2,1-5H3,(H,41,49)
• InChIKey: ZSSDPQONGGNKKK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 144.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate (CID 67273862) is tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate is COc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(C)c1O.

What is the InChIKey of tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is ZSSDPQONGGNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O8/c1-27-24-28(25-33(52-5)35(27)47)26-34(36(48)43-22-20-42(21-23-43)30-11-15-45(16-12-30)39(51)54-40(2,3)4)53-38(50)44-17-13-31(14-18-44)46-19-10-29-8-6-7-9-32(29)41-37(46)49/h6-9,24-25,30-31,34,47H,10-23,26H2,1-5H3,(H,41,49).

What are the key properties of tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 748.92 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67273862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).