(3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate

C34H43Br2N5O5 — CID 91392844

About (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate

(3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 91392844) has the molecular formula C34H43Br2N5O5 and a molecular weight of 761.56 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
• PubChem CID: 91392844
• Molecular Formula: C34H43Br2N5O5
• Molecular Weight: 761.56 g/mol
• Exact Mass: 759.16
• IUPAC Name: (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
• SMILES: O=CC[C@@]1(N2CCC(C3CCNCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C34H43Br2N5O5/c35-28-19-23(20-29(36)31(28)43)22-46-33(45)41-17-10-27(40-16-9-26-3-1-2-4-30(26)38-32(40)44)21-34(41,11-18-42)39-14-7-25(8-15-39)24-5-12-37-13-6-24/h1-4,18-20,24-25,27,37,43H,5-17,21-22H2,(H,38,44)/t27-,34+/m1/s1
• InChIKey: RBNRHYSNWRPIQD-YJNPBZNESA-N
• XLogP: 6.11
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.56
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate (CID 91392844) is (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate.

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

The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate is O=CC[C@@]1(N2CCC(C3CCNCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1cc(Br)c(O)c(Br)c1.

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

The InChIKey is RBNRHYSNWRPIQD-YJNPBZNESA-N. The full InChI is InChI=1S/C34H43Br2N5O5/c35-28-19-23(20-29(36)31(28)43)22-46-33(45)41-17-10-27(40-16-9-26-3-1-2-4-30(26)38-32(40)44)21-34(41,11-18-42)39-14-7-25(8-15-39)24-5-12-37-13-6-24/h1-4,18-20,24-25,27,37,43H,5-17,21-22H2,(H,38,44)/t27-,34+/m1/s1.

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

(3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 761.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91392844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).