(2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide

C33H38BrN5O5 — CID 164978914

About (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide

(2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide (PubChem CID 164978914) has the molecular formula C33H38BrN5O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide
• PubChem CID: 164978914
• Molecular Formula: C33H38BrN5O5
• Molecular Weight: 664.60 g/mol
• Exact Mass: 663.21
• IUPAC Name: (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide
• SMILES: O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1cn2cc(Br)ccc2n1)Cc1ccccc1
• InChI: InChI=1S/C33H38BrN5O5/c34-24-13-14-29-37-27(20-39(29)19-24)28(40)18-23(16-21-8-3-1-4-9-21)32(43)38-26(17-22-10-7-15-35-31(22)42)30(41)33(44)36-25-11-5-2-6-12-25/h1,3-4,8-9,13-14,19-20,22-23,25-26H,2,5-7,10-12,15-18H2,(H,35,42)(H,36,44)(H,38,43)/t22-,23+,26-/m0/s1
• InChIKey: FEOHVIFMHSDRNJ-ZEVJAHDQSA-N
• XLogP: 3.95
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide?

The IUPAC name of (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide (CID 164978914) is (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide.

What is the SMILES notation for (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide?

The canonical SMILES for (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide is O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1cn2cc(Br)ccc2n1)Cc1ccccc1.

What is the InChIKey of (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide?

The InChIKey is FEOHVIFMHSDRNJ-ZEVJAHDQSA-N. The full InChI is InChI=1S/C33H38BrN5O5/c34-24-13-14-29-37-27(20-39(29)19-24)28(40)18-23(16-21-8-3-1-4-9-21)32(43)38-26(17-22-10-7-15-35-31(22)42)30(41)33(44)36-25-11-5-2-6-12-25/h1,3-4,8-9,13-14,19-20,22-23,25-26H,2,5-7,10-12,15-18H2,(H,35,42)(H,36,44)(H,38,43)/t22-,23+,26-/m0/s1.

What are the key properties of (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide?

(2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide has a molecular weight of 664.60 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 164978914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).