[(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H44ClN5O8 — CID 59842654

About [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59842654) has the molecular formula C38H44ClN5O8 and a molecular weight of 734.25 g/mol. Its IUPAC name is [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59842654
• Molecular Formula: C38H44ClN5O8
• Molecular Weight: 734.25 g/mol
• Exact Mass: 733.29
• IUPAC Name: [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(OC)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)cc1
• InChI: InChI=1S/C38H44ClN5O8/c1-3-51-36(47)27-8-10-28(11-9-27)41-18-20-42(21-19-41)35(46)33(24-25-22-30(39)34(45)32(23-25)50-2)52-38(49)43-15-13-29(14-16-43)44-17-12-26-6-4-5-7-31(26)40-37(44)48/h4-11,22-23,29,33,45H,3,12-21,24H2,1-2H3,(H,40,48)/t33-/m1/s1
• InChIKey: HNZCVXFEHZFTQY-MGBGTMOVSA-N
• XLogP: 5.18
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.25
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59842654) is [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(OC)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)cc1.

What is the InChIKey of [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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 HNZCVXFEHZFTQY-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H44ClN5O8/c1-3-51-36(47)27-8-10-28(11-9-27)41-18-20-42(21-19-41)35(46)33(24-25-22-30(39)34(45)32(23-25)50-2)52-38(49)43-15-13-29(14-16-43)44-17-12-26-6-4-5-7-31(26)40-37(44)48/h4-11,22-23,29,33,45H,3,12-21,24H2,1-2H3,(H,40,48)/t33-/m1/s1.

What are the key properties of [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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 734.25 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)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 59842654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).