(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

C34H51N5O7 — CID 10995831

About (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 10995831) has the molecular formula C34H51N5O7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 10995831
• Molecular Formula: C34H51N5O7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.38
• IUPAC Name: (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)CC
• InChI: InChI=1S/C34H51N5O7/c1-5-22(3)30(34(44)45)38-33(43)28(20-23-21-39(46-4)29-18-11-10-15-25(23)29)37-32(42)27(17-9-7-8-14-24(40)6-2)36-31(41)26-16-12-13-19-35-26/h10-11,15,18,21-22,26-28,30,35H,5-9,12-14,16-17,19-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t22?,26-,27+,28+,30+/m1/s1
• InChIKey: JUVOHTXDKPDIML-MDAGPVMQSA-N
• XLogP: 2.90
• TPSA: 167.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (CID 10995831) is (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)CC.

What is the InChIKey of (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is JUVOHTXDKPDIML-MDAGPVMQSA-N. The full InChI is InChI=1S/C34H51N5O7/c1-5-22(3)30(34(44)45)38-33(43)28(20-23-21-39(46-4)29-18-11-10-15-25(23)29)37-32(42)27(17-9-7-8-14-24(40)6-2)36-31(41)26-16-12-13-19-35-26/h10-11,15,18,21-22,26-28,30,35H,5-9,12-14,16-17,19-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t22?,26-,27+,28+,30+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

(2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 641.81 g/mol, XLogP of 2.90, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(1-methoxyindol-3-yl)-2-[[(2S)-8-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]decanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10995831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).