[(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C45H65N7O8 — CID 143429819

About [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143429819) has the molecular formula C45H65N7O8 and a molecular weight of 832.06 g/mol. Its IUPAC name is [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143429819
• Molecular Formula: C45H65N7O8
• Molecular Weight: 832.06 g/mol
• Exact Mass: 831.49
• IUPAC Name: [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCN(CC)C(=O)COC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C45H65N7O8/c1-5-17-48(6-2)40(53)31-59-41(54)16-20-47-18-12-36(13-19-47)49-24-26-50(27-25-49)43(56)39(30-34-28-32(3)42(55)33(4)29-34)60-45(58)51-21-14-37(15-22-51)52-23-11-35-9-7-8-10-38(35)46-44(52)57/h7-10,28-29,36-37,39,55H,5-6,11-27,30-31H2,1-4H3,(H,46,57)/t39-/m1/s1
• InChIKey: BODUPSZOVKZNSX-LDLOPFEMSA-N
• XLogP: 4.41
• TPSA: 155.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.06
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143429819) is [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCN(CC)C(=O)COC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is BODUPSZOVKZNSX-LDLOPFEMSA-N. The full InChI is InChI=1S/C45H65N7O8/c1-5-17-48(6-2)40(53)31-59-41(54)16-20-47-18-12-36(13-19-47)49-24-26-50(27-25-49)43(56)39(30-34-28-32(3)42(55)33(4)29-34)60-45(58)51-21-14-37(15-22-51)52-23-11-35-9-7-8-10-38(35)46-44(52)57/h7-10,28-29,36-37,39,55H,5-6,11-27,30-31H2,1-4H3,(H,46,57)/t39-/m1/s1.

What are the key properties of [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 832.06 g/mol, XLogP of 4.41, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[1-[3-[2-[ethyl(propyl)amino]-2-oxoethoxy]-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143429819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).