[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate

C49H70N8O10 — CID 157214829

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate (PubChem CID 157214829) has the molecular formula C49H70N8O10 and a molecular weight of 931.14 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate
• PubChem CID: 157214829
• Molecular Formula: C49H70N8O10
• Molecular Weight: 931.14 g/mol
• Exact Mass: 930.52
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate
• SMILES: C.CC1CCN(C(=O)CCC(=O)OCCN2CCCC2=O)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C32H40N6O6.C16H26N2O4.CH4/c1-21-18-22(19-26-28(21)35(3)31(41)43-26)20-27(29(39)36-16-14-34(2)15-17-36)44-32(42)37-11-9-24(10-12-37)38-13-8-23-6-4-5-7-25(23)33-30(38)40;1-13-6-9-18(10-7-13)15(20)4-5-16(21)22-12-11-17-8-2-3-14(17)19;/h4-7,18-19,24,27H,8-17,20H2,1-3H3,(H,33,40);13H,2-12H2,1H3;1H4/t27-;;/m1../s1
• InChIKey: ASHISPWDTZJGOP-KFSCGDPASA-N
• XLogP: 4.64
• TPSA: 187.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.14
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate?

The IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate (CID 157214829) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate.

What is the SMILES notation for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate?

The canonical SMILES for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate is C.CC1CCN(C(=O)CCC(=O)OCCN2CCCC2=O)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C)CC2)cc2oc(=O)n(C)c12.

What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate?

The InChIKey is ASHISPWDTZJGOP-KFSCGDPASA-N. The full InChI is InChI=1S/C32H40N6O6.C16H26N2O4.CH4/c1-21-18-22(19-26-28(21)35(3)31(41)43-26)20-27(29(39)36-16-14-34(2)15-17-36)44-32(42)37-11-9-24(10-12-37)38-13-8-23-6-4-5-7-25(23)33-30(38)40;1-13-6-9-18(10-7-13)15(20)4-5-16(21)22-12-11-17-8-2-3-14(17)19;/h4-7,18-19,24,27H,8-17,20H2,1-3H3,(H,33,40);13H,2-12H2,1H3;1H4/t27-;;/m1../s1.

What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate?

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate has a molecular weight of 931.14 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;2-(2-oxopyrrolidin-1-yl)ethyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 157214829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).