tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate

C39H51Br2N5O6 — CID 67301663

About tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 67301663) has the molecular formula C39H51Br2N5O6 and a molecular weight of 845.67 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 67301663
• Molecular Formula: C39H51Br2N5O6
• Molecular Weight: 845.67 g/mol
• Exact Mass: 843.22
• IUPAC Name: tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)cc(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C39H51Br2N5O6/c1-39(2,3)52-38(50)45-17-10-28(11-18-45)27-8-15-43(16-9-27)35(47)34(24-26-22-30(40)25-31(41)23-26)51-37(49)44-19-13-32(14-20-44)46-21-12-29-6-4-5-7-33(29)42-36(46)48/h4-7,22-23,25,27-28,32,34H,8-21,24H2,1-3H3,(H,42,48)/t34-/m1/s1
• InChIKey: PFAASLGFRUIJRP-UUWRZZSWSA-N
• XLogP: 7.70
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.67
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate (CID 67301663) is tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)cc(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is PFAASLGFRUIJRP-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H51Br2N5O6/c1-39(2,3)52-38(50)45-17-10-28(11-18-45)27-8-15-43(16-9-27)35(47)34(24-26-22-30(40)25-31(41)23-26)51-37(49)44-19-13-32(14-20-44)46-21-12-29-6-4-5-7-33(29)42-36(46)48/h4-7,22-23,25,27-28,32,34H,8-21,24H2,1-3H3,(H,42,48)/t34-/m1/s1.

What are the key properties of tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 845.67 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67301663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).