[2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate

C43H55N7O8 — CID 143429856

About [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate

[2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 143429856) has the molecular formula C43H55N7O8 and a molecular weight of 797.95 g/mol. Its IUPAC name is [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 143429856
• Molecular Formula: C43H55N7O8
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.41
• IUPAC Name: [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCCN(CC)C(=O)COC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)nc1
• InChI: InChI=1S/C43H55N7O8/c1-5-16-46(6-2)38(51)28-57-41(54)33-11-12-37(44-27-33)47-20-22-48(23-21-47)40(53)36(26-31-24-29(3)39(52)30(4)25-31)58-43(56)49-17-14-34(15-18-49)50-19-13-32-9-7-8-10-35(32)45-42(50)55/h7-12,24-25,27,34,36,52H,5-6,13-23,26,28H2,1-4H3,(H,45,55)/t36-/m1/s1
• InChIKey: WLOPMRAAODCMPU-PSXMRANNSA-N
• XLogP: 4.77
• TPSA: 165.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 143429856) is [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate is CCCN(CC)C(=O)COC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)nc1.

What is the InChIKey of [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is WLOPMRAAODCMPU-PSXMRANNSA-N. The full InChI is InChI=1S/C43H55N7O8/c1-5-16-46(6-2)38(51)28-57-41(54)33-11-12-37(44-27-33)47-20-22-48(23-21-47)40(53)36(26-31-24-29(3)39(52)30(4)25-31)58-43(56)49-17-14-34(15-18-49)50-19-13-32-9-7-8-10-35(32)45-42(50)55/h7-12,24-25,27,34,36,52H,5-6,13-23,26,28H2,1-4H3,(H,45,55)/t36-/m1/s1.

What are the key properties of [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

[2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 797.95 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[ethyl(propyl)amino]-2-oxoethyl] 6-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143429856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).