[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H53N7O8 — CID 16734794

About [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 16734794) has the molecular formula C40H53N7O8 and a molecular weight of 759.91 g/mol. Its IUPAC name is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 16734794
• Molecular Formula: C40H53N7O8
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.40
• IUPAC Name: [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C40H53N7O8/c1-3-22-53-35(48)26-43-13-9-30(10-14-43)44-18-20-45(21-19-44)37(49)34(25-28-23-27(2)36-33(24-28)54-39(51)42-36)55-40(52)46-15-11-31(12-16-46)47-17-8-29-6-4-5-7-32(29)41-38(47)50/h4-7,23-24,30-31,34H,3,8-22,25-26H2,1-2H3,(H,41,50)(H,42,51)/t34-/m1/s1
• InChIKey: JSQNLHOCPRMNEY-UUWRZZSWSA-N
• XLogP: 3.59
• TPSA: 160.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 16734794) is [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is JSQNLHOCPRMNEY-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H53N7O8/c1-3-22-53-35(48)26-43-13-9-30(10-14-43)44-18-20-45(21-19-44)37(49)34(25-28-23-27(2)36-33(24-28)54-39(51)42-36)55-40(52)46-15-11-31(12-16-46)47-17-8-29-6-4-5-7-32(29)41-38(47)50/h4-7,23-24,30-31,34H,3,8-22,25-26H2,1-2H3,(H,41,50)(H,42,51)/t34-/m1/s1.

What are the key properties of [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 759.91 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-[4-[1-(2-oxo-2-propoxyethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 16734794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).