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

C33H44N4O4 — CID 58822368

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

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid (PubChem CID 58822368) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid
• PubChem CID: 58822368
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid
• SMILES: CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C33H44N4O4/c1-21(2)28(18-22(3)32(40)41)37(8)31(39)26(19-23-14-10-9-11-15-23)35-30(38)29(34-6)33(4,5)25-20-36(7)27-17-13-12-16-24(25)27/h9-18,20-21,26,28-29,34H,19H2,1-8H3,(H,35,38)(H,40,41)/b22-18+/t26-,28+,29+/m0/s1
• InChIKey: MAKFTLTUAMDNOL-QCLSQZGYSA-N
• XLogP: 4.29
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.29
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 (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid?

The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid (CID 58822368) is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid.

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

The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid is CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=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 (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid?

The InChIKey is MAKFTLTUAMDNOL-QCLSQZGYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-21(2)28(18-22(3)32(40)41)37(8)31(39)26(19-23-14-10-9-11-15-23)35-30(38)29(34-6)33(4,5)25-20-36(7)27-17-13-12-16-24(25)27/h9-18,20-21,26,28-29,34H,19H2,1-8H3,(H,35,38)(H,40,41)/b22-18+/t26-,28+,29+/m0/s1.

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

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid has a molecular weight of 560.74 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 58822368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).