(2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide

C34H39FN4O5 — CID 164951486

About (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide

(2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide (PubChem CID 164951486) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 164951486
• Molecular Formula: C34H39FN4O5
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.29
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide
• SMILES: O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)cc2[nH]1)Cc1ccccc1
• InChI: InChI=1S/C34H39FN4O5/c35-25-14-13-22-17-28(38-27(22)20-25)30(40)19-24(16-21-8-3-1-4-9-21)33(43)39-29(18-23-10-7-15-36-32(23)42)31(41)34(44)37-26-11-5-2-6-12-26/h1,3-4,8-9,13-14,17,20,23-24,26,29,38H,2,5-7,10-12,15-16,18-19H2,(H,36,42)(H,37,44)(H,39,43)/t23-,24+,29-/m0/s1
• InChIKey: APBIYWKUUOVQHW-IRYADYCUSA-N
• XLogP: 4.16
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide (CID 164951486) is (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide.

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

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide is O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)cc2[nH]1)Cc1ccccc1.

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

The InChIKey is APBIYWKUUOVQHW-IRYADYCUSA-N. The full InChI is InChI=1S/C34H39FN4O5/c35-25-14-13-22-17-28(38-27(22)20-25)30(40)19-24(16-21-8-3-1-4-9-21)33(43)39-29(18-23-10-7-15-36-32(23)42)31(41)34(44)37-26-11-5-2-6-12-26/h1,3-4,8-9,13-14,17,20,23-24,26,29,38H,2,5-7,10-12,15-16,18-19H2,(H,36,42)(H,37,44)(H,39,43)/t23-,24+,29-/m0/s1.

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

(2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 602.71 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 164951486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).