methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate

C37H42Br2N6O5 — CID 10056206

About methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate

methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate (PubChem CID 10056206) has the molecular formula C37H42Br2N6O5 and a molecular weight of 810.59 g/mol. Its IUPAC name is methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate
• PubChem CID: 10056206
• Molecular Formula: C37H42Br2N6O5
• Molecular Weight: 810.59 g/mol
• Exact Mass: 808.16
• IUPAC Name: methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate
• SMILES: COC(=O)c1cccc(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)c1
• InChI: InChI=1S/C37H42Br2N6O5/c1-50-35(47)27-7-4-6-26(22-27)24-9-14-43(15-10-24)34(46)32(21-23-19-29(38)33(40)30(39)20-23)42-36(48)44-16-12-28(13-17-44)45-18-11-25-5-2-3-8-31(25)41-37(45)49/h2-8,19-20,22,24,28,32H,9-18,21,40H2,1H3,(H,41,49)(H,42,48)/t32-/m1/s1
• InChIKey: WZJJSPHYGWDSNU-JGCGQSQUSA-N
• XLogP: 6.16
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate?

The IUPAC name of methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate (CID 10056206) is methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate.

What is the SMILES notation for methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate?

The canonical SMILES for methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate is COC(=O)c1cccc(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)c1.

What is the InChIKey of methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate?

The InChIKey is WZJJSPHYGWDSNU-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H42Br2N6O5/c1-50-35(47)27-7-4-6-26(22-27)24-9-14-43(15-10-24)34(46)32(21-23-19-29(38)33(40)30(39)20-23)42-36(48)44-16-12-28(13-17-44)45-18-11-25-5-2-3-8-31(25)41-37(45)49/h2-8,19-20,22,24,28,32H,9-18,21,40H2,1H3,(H,41,49)(H,42,48)/t32-/m1/s1.

What are the key properties of methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate?

methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate has a molecular weight of 810.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 10056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).