methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate

C36H45Br2N5O7 — CID 11993421

About methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate

methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate (PubChem CID 11993421) has the molecular formula C36H45Br2N5O7 and a molecular weight of 819.59 g/mol. Its IUPAC name is methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate
• PubChem CID: 11993421
• Molecular Formula: C36H45Br2N5O7
• Molecular Weight: 819.59 g/mol
• Exact Mass: 817.17
• IUPAC Name: methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCCN1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C36H45Br2N5O7/c1-49-34(46)30-8-4-5-14-42(30)25-10-15-40(16-11-25)33(45)31(22-23-20-27(37)32(44)28(38)21-23)50-36(48)41-17-12-26(13-18-41)43-19-9-24-6-2-3-7-29(24)39-35(43)47/h2-3,6-7,20-21,25-26,30-31,44H,4-5,8-19,22H2,1H3,(H,39,47)/t30-,31-/m1/s1
• InChIKey: LWDXNEDWGSJWKT-FIRIVFDPSA-N
• XLogP: 5.54
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate (CID 11993421) is methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate.

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

The canonical SMILES for methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

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

The InChIKey is LWDXNEDWGSJWKT-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H45Br2N5O7/c1-49-34(46)30-8-4-5-14-42(30)25-10-15-40(16-11-25)33(45)31(22-23-20-27(37)32(44)28(38)21-23)50-36(48)41-17-12-26(13-18-41)43-19-9-24-6-2-3-7-29(24)39-35(43)47/h2-3,6-7,20-21,25-26,30-31,44H,4-5,8-19,22H2,1H3,(H,39,47)/t30-,31-/m1/s1.

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

methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate has a molecular weight of 819.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 11993421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).