(2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C36H50N6O4 — CID 68958877

About (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 68958877) has the molecular formula C36H50N6O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 68958877
• Molecular Formula: C36H50N6O4
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.39
• IUPAC Name: (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: Cc1cc(C)cc(CC(C(=O)N2CCN(C3CCN(C)CC3)CC2)[C@H]2CC(N3CCc4ccccc4NC3=O)CCN2C(=O)O)c1
• InChI: InChI=1S/C36H50N6O4/c1-25-20-26(2)22-27(21-25)23-31(34(43)40-18-16-39(17-19-40)29-9-12-38(3)13-10-29)33-24-30(11-15-42(33)36(45)46)41-14-8-28-6-4-5-7-32(28)37-35(41)44/h4-7,20-22,29-31,33H,8-19,23-24H2,1-3H3,(H,37,44)(H,45,46)/t30?,31?,33-/m1/s1
• InChIKey: QSBWXSVZTMZESS-SBOFSZBESA-N
• XLogP: 4.30
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 68958877) is (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is Cc1cc(C)cc(CC(C(=O)N2CCN(C3CCN(C)CC3)CC2)[C@H]2CC(N3CCc4ccccc4NC3=O)CCN2C(=O)O)c1.

What is the InChIKey of (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is QSBWXSVZTMZESS-SBOFSZBESA-N. The full InChI is InChI=1S/C36H50N6O4/c1-25-20-26(2)22-27(21-25)23-31(34(43)40-18-16-39(17-19-40)29-9-12-38(3)13-10-29)33-24-30(11-15-42(33)36(45)46)41-14-8-28-6-4-5-7-32(28)37-35(41)44/h4-7,20-22,29-31,33H,8-19,23-24H2,1-3H3,(H,37,44)(H,45,46)/t30?,31?,33-/m1/s1.

What are the key properties of (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 630.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68958877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).