(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C37H45Br2N7O4 — CID 69375465

About (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 69375465) has the molecular formula C37H45Br2N7O4 and a molecular weight of 811.62 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 69375465
• Molecular Formula: C37H45Br2N7O4
• Molecular Weight: 811.62 g/mol
• Exact Mass: 809.19
• IUPAC Name: (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: N[C@@](Cc1cc(Br)c(O)c(Br)c1)(C(=O)O)c1nc2ccccc2n1CCCN1CCCC1.O=C1Nc2ccccc2CCN1C1CCNCC1
• InChI: InChI=1S/C23H26Br2N4O3.C14H19N3O/c24-16-12-15(13-17(25)20(16)30)14-23(26,22(31)32)21-27-18-6-1-2-7-19(18)29(21)11-5-10-28-8-3-4-9-28;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h1-2,6-7,12-13,30H,3-5,8-11,14,26H2,(H,31,32);1-4,12,15H,5-10H2,(H,16,18)/t23-;/m1./s1
• InChIKey: YISPDFKVFKFZEV-GNAFDRTKSA-N
• XLogP: 6.06
• TPSA: 148.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 69375465) is (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is N[C@@](Cc1cc(Br)c(O)c(Br)c1)(C(=O)O)c1nc2ccccc2n1CCCN1CCCC1.O=C1Nc2ccccc2CCN1C1CCNCC1.

What is the InChIKey of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is YISPDFKVFKFZEV-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H26Br2N4O3.C14H19N3O/c24-16-12-15(13-17(25)20(16)30)14-23(26,22(31)32)21-27-18-6-1-2-7-19(18)29(21)11-5-10-28-8-3-4-9-28;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h1-2,6-7,12-13,30H,3-5,8-11,14,26H2,(H,31,32);1-4,12,15H,5-10H2,(H,16,18)/t23-;/m1./s1.

What are the key properties of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 811.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-2-[1-(3-pyrrolidin-1-ylpropyl)benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69375465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).