ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate

C25H34N4O7 — CID 122580708

About ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate

ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate (PubChem CID 122580708) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate
• PubChem CID: 122580708
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)C[C@@H](C=O)NC(=O)C1Cc2ccccc2N1C(=O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)CC
• InChI: InChI=1S/C25H34N4O7/c1-5-15(3)23(27-16(4)31)25(35)26-13-21(32)29-19-10-8-7-9-17(19)11-20(29)24(34)28-18(14-30)12-22(33)36-6-2/h7-10,14-15,18,20,23H,5-6,11-13H2,1-4H3,(H,26,35)(H,27,31)(H,28,34)/t15-,18-,20?,23-/m0/s1
• InChIKey: RZRUAXOCTHTNKQ-LIOLIWQHSA-N
• XLogP: 0.25
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate?

The IUPAC name of ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate (CID 122580708) is ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate is CCOC(=O)C[C@@H](C=O)NC(=O)C1Cc2ccccc2N1C(=O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)CC.

What is the InChIKey of ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate?

The InChIKey is RZRUAXOCTHTNKQ-LIOLIWQHSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-5-15(3)23(27-16(4)31)25(35)26-13-21(32)29-19-10-8-7-9-17(19)11-20(29)24(34)28-18(14-30)12-22(33)36-6-2/h7-10,14-15,18,20,23H,5-6,11-13H2,1-4H3,(H,26,35)(H,27,31)(H,28,34)/t15-,18-,20?,23-/m0/s1.

What are the key properties of ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate?

ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate has a molecular weight of 502.57 g/mol, XLogP of 0.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 122580708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).