[(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C33H46N8O4 — CID 25008810

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

[(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 25008810) has the molecular formula C33H46N8O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is [(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 25008810
• Molecular Formula: C33H46N8O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.36
• IUPAC Name: [(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cnc1N
• InChI: InChI=1S/C33H46N8O4/c1-23-20-24(22-36-30(23)34)21-29(31(42)39-13-7-26(8-14-39)38-18-11-35-12-19-38)45-33(44)40-15-9-27(10-16-40)41-17-6-25-4-2-3-5-28(25)37-32(41)43/h2-5,20,22,26-27,29,35H,6-19,21H2,1H3,(H2,34,36)(H,37,43)/t29-/m1/s1
• InChIKey: OLSHZPKDUOYJBP-GDLZYMKVSA-N
• XLogP: 2.47
• TPSA: 136.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 25008810) is [(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cnc1N.

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

The InChIKey is OLSHZPKDUOYJBP-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H46N8O4/c1-23-20-24(22-36-30(23)34)21-29(31(42)39-13-7-26(8-14-39)38-18-11-35-12-19-38)45-33(44)40-15-9-27(10-16-40)41-17-6-25-4-2-3-5-28(25)37-32(41)43/h2-5,20,22,26-27,29,35H,6-19,21H2,1H3,(H2,34,36)(H,37,43)/t29-/m1/s1.

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

[(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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 618.78 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(6-amino-5-methyl-3-pyridinyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-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 25008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).