(3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C34H44BrN5O6 — CID 91393661

About (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91393661) has the molecular formula C34H44BrN5O6 and a molecular weight of 698.66 g/mol. Its IUPAC name is (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 91393661
• Molecular Formula: C34H44BrN5O6
• Molecular Weight: 698.66 g/mol
• Exact Mass: 697.25
• IUPAC Name: (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: O=CC[C@@]1(N2CCC(N3CCC[C@H](O)C3)CC2)C[C@@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Br)c1
• InChI: InChI=1S/C34H44BrN5O6/c35-29-20-24(7-8-31(29)43)23-46-33(45)40-18-12-27(39-17-9-25-4-1-2-6-30(25)36-32(39)44)21-34(40,13-19-41)38-15-10-26(11-16-38)37-14-3-5-28(42)22-37/h1-2,4,6-8,19-20,26-28,42-43H,3,5,9-18,21-23H2,(H,36,44)/t27-,28-,34-/m0/s1
• InChIKey: KYKOGFHRQDPVKX-AIQWNVMPSA-N
• XLogP: 4.55
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91393661) is (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

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

The canonical SMILES for (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is O=CC[C@@]1(N2CCC(N3CCC[C@H](O)C3)CC2)C[C@@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Br)c1.

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

The InChIKey is KYKOGFHRQDPVKX-AIQWNVMPSA-N. The full InChI is InChI=1S/C34H44BrN5O6/c35-29-20-24(7-8-31(29)43)23-46-33(45)40-18-12-27(39-17-9-25-4-1-2-6-30(25)36-32(39)44)21-34(40,13-19-41)38-15-10-26(11-16-38)37-14-3-5-28(42)22-37/h1-2,4,6-8,19-20,26-28,42-43H,3,5,9-18,21-23H2,(H,36,44)/t27-,28-,34-/m0/s1.

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

(3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 698.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91393661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).