[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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

C42H55N7O9 — CID 59258088

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 59258088) has the molecular formula C42H55N7O9 and a molecular weight of 801.94 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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: 59258088
• Molecular Formula: C42H55N7O9
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.41
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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: CCOC(=O)CCC(=O)N1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C42H55N7O9/c1-4-56-37(51)10-9-36(50)46-16-12-31(13-17-46)45-21-23-47(24-22-45)39(52)35(27-29-25-28(2)38-34(26-29)57-41(54)44(38)3)58-42(55)48-18-14-32(15-19-48)49-20-11-30-7-5-6-8-33(30)43-40(49)53/h5-8,25-26,31-32,35H,4,9-24,27H2,1-3H3,(H,43,53)/t35-/m1/s1
• InChIKey: WENVZSNHHVKTDU-PGUFJCEWSA-N
• XLogP: 3.52
• TPSA: 167.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 59258088) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 CCOC(=O)CCC(=O)N1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)oc(=O)n4C)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 WENVZSNHHVKTDU-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H55N7O9/c1-4-56-37(51)10-9-36(50)46-16-12-31(13-17-46)45-21-23-47(24-22-45)39(52)35(27-29-25-28(2)38-34(26-29)57-41(54)44(38)3)58-42(55)48-18-14-32(15-19-48)49-20-11-30-7-5-6-8-33(30)43-40(49)53/h5-8,25-26,31-32,35H,4,9-24,27H2,1-3H3,(H,43,53)/t35-/m1/s1.

What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 801.94 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 59258088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).