(4-amino-3-bromophenyl)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

C34H45BrN6O4 — CID 91547320

About (4-amino-3-bromophenyl)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-bromophenyl)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 91547320) has the molecular formula C34H45BrN6O4 and a molecular weight of 681.68 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)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-bromophenyl)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: 91547320
• Molecular Formula: C34H45BrN6O4
• Molecular Weight: 681.68 g/mol
• Exact Mass: 680.27
• IUPAC Name: (4-amino-3-bromophenyl)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: Nc1ccc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cc1Br
• InChI: InChI=1S/C34H45BrN6O4/c35-29-22-25(8-9-30(29)36)24-45-33(44)41-20-13-28(40-19-10-26-6-2-3-7-31(26)37-32(40)43)23-34(41,14-21-42)39-17-11-27(12-18-39)38-15-4-1-5-16-38/h2-3,6-9,21-22,27-28H,1,4-5,10-20,23-24,36H2,(H,37,43)/t28-,34+/m1/s1
• InChIKey: YACNHAIHTOQKCF-MYVCOICNSA-N
• XLogP: 5.46
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	5.46
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-bromophenyl)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-bromophenyl)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 91547320) is (4-amino-3-bromophenyl)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-bromophenyl)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-bromophenyl)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 Nc1ccc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cc1Br.

What is the InChIKey of (4-amino-3-bromophenyl)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 YACNHAIHTOQKCF-MYVCOICNSA-N. The full InChI is InChI=1S/C34H45BrN6O4/c35-29-22-25(8-9-30(29)36)24-45-33(44)41-20-13-28(40-19-10-26-6-2-3-7-31(26)37-32(40)43)23-34(41,14-21-42)39-17-11-27(12-18-39)38-15-4-1-5-16-38/h2-3,6-9,21-22,27-28H,1,4-5,10-20,23-24,36H2,(H,37,43)/t28-,34+/m1/s1.

What are the key properties of (4-amino-3-bromophenyl)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-bromophenyl)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 681.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-3-bromophenyl)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 91547320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).