[(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C44H58N6O11 — CID 16734841

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

[(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 16734841) has the molecular formula C44H58N6O11 and a molecular weight of 846.98 g/mol. Its IUPAC name is [(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 16734841
• Molecular Formula: C44H58N6O11
• Molecular Weight: 846.98 g/mol
• Exact Mass: 846.42
• IUPAC Name: [(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)CCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C44H58N6O11/c1-4-57-44(56)59-29(3)58-38(51)16-19-47-17-9-31(10-18-47)32-11-20-48(21-12-32)40(52)37(27-30-25-28(2)39-36(26-30)60-42(54)46-39)61-43(55)49-22-14-34(15-23-49)50-24-13-33-7-5-6-8-35(33)45-41(50)53/h5-8,25-26,29,31-32,34,37H,4,9-24,27H2,1-3H3,(H,45,53)(H,46,54)/t29?,37-/m1/s1
• InChIKey: QJUXNUXKQRKSAQ-HPVOQNGPSA-N
• XLogP: 5.43
• TPSA: 193.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.98
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 16734841) is [(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)OC(C)OC(=O)CCN1CCC(C2CCN(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)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is QJUXNUXKQRKSAQ-HPVOQNGPSA-N. The full InChI is InChI=1S/C44H58N6O11/c1-4-57-44(56)59-29(3)58-38(51)16-19-47-17-9-31(10-18-47)32-11-20-48(21-12-32)40(52)37(27-30-25-28(2)39-36(26-30)60-42(54)46-39)61-43(55)49-22-14-34(15-23-49)50-24-13-33-7-5-6-8-35(33)45-41(50)53/h5-8,25-26,29,31-32,34,37H,4,9-24,27H2,1-3H3,(H,45,53)(H,46,54)/t29?,37-/m1/s1.

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

[(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 846.98 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[1-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 16734841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).