(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

C29H42N4O5 — CID 162515897

About (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162515897) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
• PubChem CID: 162515897
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C=Cc1ccccc1)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
• InChI: InChI=1S/C29H42N4O5/c1-19(2)16-23(27(37)31-22(18-34)17-21-12-9-15-30-26(21)36)32-28(38)25(29(3,4)5)33-24(35)14-13-20-10-7-6-8-11-20/h6-8,10-11,13-14,18-19,21-23,25H,9,12,15-17H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t21-,22-,23-,25+/m0/s1
• InChIKey: ARBHUFVDURZZOB-KELBGUDLSA-N
• XLogP: 2.36
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 162515897) is (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C=Cc1ccccc1)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.

What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?

The InChIKey is ARBHUFVDURZZOB-KELBGUDLSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-19(2)16-23(27(37)31-22(18-34)17-21-12-9-15-30-26(21)36)32-28(38)25(29(3,4)5)33-24(35)14-13-20-10-7-6-8-11-20/h6-8,10-11,13-14,18-19,21-23,25H,9,12,15-17H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t21-,22-,23-,25+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?

(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 526.68 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162515897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).