methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate

C30H45N5O6 — CID 21122288

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 21122288) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 21122288
• Molecular Formula: C30H45N5O6
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.34
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate
• SMILES: CCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
• InChI: InChI=1S/C30H45N5O6/c1-5-6-7-8-9-10-11-16-26(36)32-19-27(37)35-25(17-22-18-31-24-15-13-12-14-23(22)24)29(39)33-20(2)28(38)34-21(3)30(40)41-4/h12-15,18,20-21,25,31H,5-11,16-17,19H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)(H,35,37)/t20-,21-,25-/m0/s1
• InChIKey: MPMCVDLITHVKGR-WATLYSKOSA-N
• XLogP: 2.63
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate (CID 21122288) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate is CCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate?

The InChIKey is MPMCVDLITHVKGR-WATLYSKOSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-5-6-7-8-9-10-11-16-26(36)32-19-27(37)35-25(17-22-18-31-24-15-13-12-14-23(22)24)29(39)33-20(2)28(38)34-21(3)30(40)41-4/h12-15,18,20-21,25,31H,5-11,16-17,19H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)(H,35,37)/t20-,21-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 571.72 g/mol, XLogP of 2.63, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 21122288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).