(2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide

C31H51N5O6 — CID 167254930

About (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide

(2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide (PubChem CID 167254930) has the molecular formula C31H51N5O6 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
• PubChem CID: 167254930
• Molecular Formula: C31H51N5O6
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.38
• IUPAC Name: (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C31H51N5O6/c1-18(2)16-23(36(6)29(41)24(19-10-7-8-11-19)35-30(42)31(3,4)5)27(39)34-22(17-20-12-9-15-32-26(20)38)25(37)28(40)33-21-13-14-21/h18-24H,7-17H2,1-6H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t20-,22-,23-,24+/m0/s1
• InChIKey: QZOLHVFHXLQTCO-TWDDROGUSA-N
• XLogP: 1.83
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide (CID 167254930) is (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1.

What is the InChIKey of (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The InChIKey is QZOLHVFHXLQTCO-TWDDROGUSA-N. The full InChI is InChI=1S/C31H51N5O6/c1-18(2)16-23(36(6)29(41)24(19-10-7-8-11-19)35-30(42)31(3,4)5)27(39)34-22(17-20-12-9-15-32-26(20)38)25(37)28(40)33-21-13-14-21/h18-24H,7-17H2,1-6H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t20-,22-,23-,24+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide has a molecular weight of 589.78 g/mol, XLogP of 1.83, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 167254930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).