N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

C29H28BrN3O6S — CID 142851005

About N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (PubChem CID 142851005) has the molecular formula C29H28BrN3O6S and a molecular weight of 626.53 g/mol. Its IUPAC name is N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• PubChem CID: 142851005
• Molecular Formula: C29H28BrN3O6S
• Molecular Weight: 626.53 g/mol
• Exact Mass: 625.09
• IUPAC Name: N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2CC1C(=O)CN2S(=O)(=O)c1ccccc1)c1cccc(Br)c1
• InChI: InChI=1S/C29H28BrN3O6S/c30-21-6-4-5-20(16-21)28(36)31-25(15-19-9-11-23(34)12-10-19)29(37)32-14-13-22-17-26(32)27(35)18-33(22)40(38,39)24-7-2-1-3-8-24/h1-12,16,22,25-26,34H,13-15,17-18H2,(H,31,36)/t22-,25+,26?/m1/s1
• InChIKey: BIPDGDNMORLTRS-ZQLHYOEWSA-N
• XLogP: 3.13
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The IUPAC name of N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (CID 142851005) is N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

What is the SMILES notation for N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The canonical SMILES for N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2CC1C(=O)CN2S(=O)(=O)c1ccccc1)c1cccc(Br)c1.

What is the InChIKey of N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The InChIKey is BIPDGDNMORLTRS-ZQLHYOEWSA-N. The full InChI is InChI=1S/C29H28BrN3O6S/c30-21-6-4-5-20(16-21)28(36)31-25(15-19-9-11-23(34)12-10-19)29(37)32-14-13-22-17-26(32)27(35)18-33(22)40(38,39)24-7-2-1-3-8-24/h1-12,16,22,25-26,34H,13-15,17-18H2,(H,31,36)/t22-,25+,26?/m1/s1.

What are the key properties of N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide has a molecular weight of 626.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5R)-6-(benzenesulfonyl)-8-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 142851005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).