(4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate

C34H44Br2N6O4 — CID 91166399

About (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate

(4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 91166399) has the molecular formula C34H44Br2N6O4 and a molecular weight of 760.57 g/mol. Its IUPAC name is (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
• PubChem CID: 91166399
• Molecular Formula: C34H44Br2N6O4
• Molecular Weight: 760.57 g/mol
• Exact Mass: 758.18
• IUPAC Name: (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
• SMILES: Nc1c(Br)cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cc1Br
• InChI: InChI=1S/C34H44Br2N6O4/c35-28-20-24(21-29(36)31(28)37)23-46-33(45)42-18-11-27(41-17-8-25-6-2-3-7-30(25)38-32(41)44)22-34(42,12-19-43)40-15-9-26(10-16-40)39-13-4-1-5-14-39/h2-3,6-7,19-21,26-27H,1,4-5,8-18,22-23,37H2,(H,38,44)/t27-,34+/m1/s1
• InChIKey: KKPDXHXRSKMIJT-YJNPBZNESA-N
• XLogP: 6.22
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?

The IUPAC name of (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate (CID 91166399) is (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate is Nc1c(Br)cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cc1Br.

What is the InChIKey of (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?

The InChIKey is KKPDXHXRSKMIJT-YJNPBZNESA-N. The full InChI is InChI=1S/C34H44Br2N6O4/c35-28-20-24(21-29(36)31(28)37)23-46-33(45)42-18-11-27(41-17-8-25-6-2-3-7-30(25)38-32(41)44)22-34(42,12-19-43)40-15-9-26(10-16-40)39-13-4-1-5-14-39/h2-3,6-7,19-21,26-27H,1,4-5,8-18,22-23,37H2,(H,38,44)/t27-,34+/m1/s1.

What are the key properties of (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?

(4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 760.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).