(4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid

C26H38N4O4 — CID 91431417

About (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid

(4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid (PubChem CID 91431417) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid
• PubChem CID: 91431417
• Molecular Formula: C26H38N4O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.29
• IUPAC Name: (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid
• SMILES: CN[C@H](C(=O)NCC(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C26H38N4O4/c1-16(2)21(13-17(3)25(33)34)30(8)22(31)14-28-24(32)23(27-6)26(4,5)19-15-29(7)20-12-10-9-11-18(19)20/h9-13,15-16,21,23,27H,14H2,1-8H3,(H,28,32)(H,33,34)/t21-,23-/m1/s1
• InChIKey: BTQLZQSVNYNAFA-FYYLOGMGSA-N
• XLogP: 2.67
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid?

The IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid (CID 91431417) is (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid.

What is the SMILES notation for (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid?

The canonical SMILES for (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid is CN[C@H](C(=O)NCC(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)c1cn(C)c2ccccc12.

What is the InChIKey of (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid?

The InChIKey is BTQLZQSVNYNAFA-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-16(2)21(13-17(3)25(33)34)30(8)22(31)14-28-24(32)23(27-6)26(4,5)19-15-29(7)20-12-10-9-11-18(19)20/h9-13,15-16,21,23,27H,14H2,1-8H3,(H,28,32)(H,33,34)/t21-,23-/m1/s1.

What are the key properties of (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid?

(4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid has a molecular weight of 470.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid is sourced from PubChem (CID 91431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).