[(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane

C44H62N6O8 — CID 143444140

About [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane

[(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane (PubChem CID 143444140) has the molecular formula C44H62N6O8 and a molecular weight of 803.01 g/mol. Its IUPAC name is [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane.

Molecular Properties

• Compound Name: [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane
• PubChem CID: 143444140
• Molecular Formula: C44H62N6O8
• Molecular Weight: 803.01 g/mol
• Exact Mass: 802.46
• IUPAC Name: [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane
• SMILES: CC.CCCCOC(=O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C42H56N6O8.C2H6/c1-3-4-23-54-37(49)27-45-16-9-30(10-17-45)31-11-18-46(19-12-31)39(50)36(26-29-24-28(2)38-35(25-29)55-41(52)44-38)56-42(53)47-20-14-33(15-21-47)48-22-13-32-7-5-6-8-34(32)43-40(48)51;1-2/h5-8,24-25,30-31,33,36H,3-4,9-23,26-27H2,1-2H3,(H,43,51)(H,44,52);1-2H3/t36-;/m1./s1
• InChIKey: ICZNAWXCASHELK-SKRAEFHRSA-N
• XLogP: 6.35
• TPSA: 157.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.01
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane?

The IUPAC name of [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane (CID 143444140) is [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane.

What is the SMILES notation for [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane?

The canonical SMILES for [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane is CC.CCCCOC(=O)CN1CCC(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-(2-butoxy-2-oxoethyl)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;ethane?

The InChIKey is ICZNAWXCASHELK-SKRAEFHRSA-N. The full InChI is InChI=1S/C42H56N6O8.C2H6/c1-3-4-23-54-37(49)27-45-16-9-30(10-17-45)31-11-18-46(19-12-31)39(50)36(26-29-24-28(2)38-35(25-29)55-41(52)44-38)56-42(53)47-20-14-33(15-21-47)48-22-13-32-7-5-6-8-34(32)43-40(48)51;1-2/h5-8,24-25,30-31,33,36H,3-4,9-23,26-27H2,1-2H3,(H,43,51)(H,44,52);1-2H3/t36-;/m1./s1.

What are the key properties of [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane?

[(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane has a molecular weight of 803.01 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[1-(2-butoxy-2-oxoethyl)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;ethane is sourced from PubChem (CID 143444140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).