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

C31H36BrN5O5 — CID 165056427

About (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(tert-butylamino)-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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide (PubChem CID 165056427) has the molecular formula C31H36BrN5O5 and a molecular weight of 638.56 g/mol. Its IUPAC name is (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(tert-butylamino)-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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide
• PubChem CID: 165056427
• Molecular Formula: C31H36BrN5O5
• Molecular Weight: 638.56 g/mol
• Exact Mass: 637.19
• IUPAC Name: (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide
• SMILES: CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1cn2cc(Br)ccc2n1)Cc1ccccc1
• InChI: InChI=1S/C31H36BrN5O5/c1-31(2,3)36-30(42)27(39)23(15-20-10-7-13-33-28(20)40)35-29(41)21(14-19-8-5-4-6-9-19)16-25(38)24-18-37-17-22(32)11-12-26(37)34-24/h4-6,8-9,11-12,17-18,20-21,23H,7,10,13-16H2,1-3H3,(H,33,40)(H,35,41)(H,36,42)/t20-,21+,23-/m0/s1
• InChIKey: QMSXPIJOQLDEHR-XJUOHMSHSA-N
• XLogP: 3.41
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	3.41
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-(tert-butylamino)-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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide (CID 165056427) is (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(tert-butylamino)-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-(tert-butylamino)-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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide is CC(C)(C)NC(=O)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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide?

The InChIKey is QMSXPIJOQLDEHR-XJUOHMSHSA-N. The full InChI is InChI=1S/C31H36BrN5O5/c1-31(2,3)36-30(42)27(39)23(15-20-10-7-13-33-28(20)40)35-29(41)21(14-19-8-5-4-6-9-19)16-25(38)24-18-37-17-22(32)11-12-26(37)34-24/h4-6,8-9,11-12,17-18,20-21,23H,7,10,13-16H2,1-3H3,(H,33,40)(H,35,41)(H,36,42)/t20-,21+,23-/m0/s1.

What are the key properties of (2R)-2-benzyl-4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-[(2S)-4-(tert-butylamino)-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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide has a molecular weight of 638.56 g/mol, XLogP of 3.41, 11 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-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 165056427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).