(E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid

C31H42N2O7S — CID 59954216

About (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid

(E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid (PubChem CID 59954216) has the molecular formula C31H42N2O7S and a molecular weight of 586.75 g/mol. Its IUPAC name is (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid
• PubChem CID: 59954216
• Molecular Formula: C31H42N2O7S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.27
• IUPAC Name: (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid
• SMILES: COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCC23CC4CC(CC(C4)C2)C3)C(C)C)c1
• InChI: InChI=1S/C31H42N2O7S/c1-18(2)29(33-27(35)11-22-10-23(39-3)5-6-26(22)40-4)30(38)32-24(12-28(36)37)25(34)16-41-17-31-13-19-7-20(14-31)9-21(8-19)15-31/h5-6,10,12,18-21,29H,7-9,11,13-17H2,1-4H3,(H,32,38)(H,33,35)(H,36,37)/b24-12+/t19?,20?,21?,29-,31?/m0/s1
• InChIKey: VLRVNUYWTCUIFO-NRBQBVCBSA-N
• XLogP: 3.99
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The IUPAC name of (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid (CID 59954216) is (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid.

What is the SMILES notation for (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The canonical SMILES for (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid is COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCC23CC4CC(CC(C4)C2)C3)C(C)C)c1.

What is the InChIKey of (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The InChIKey is VLRVNUYWTCUIFO-NRBQBVCBSA-N. The full InChI is InChI=1S/C31H42N2O7S/c1-18(2)29(33-27(35)11-22-10-23(39-3)5-6-26(22)40-4)30(38)32-24(12-28(36)37)25(34)16-41-17-31-13-19-7-20(14-31)9-21(8-19)15-31/h5-6,10,12,18-21,29H,7-9,11,13-17H2,1-4H3,(H,32,38)(H,33,35)(H,36,37)/b24-12+/t19?,20?,21?,29-,31?/m0/s1.

What are the key properties of (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

(E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid has a molecular weight of 586.75 g/mol, XLogP of 3.99, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(1-adamantylmethylsulfanyl)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid is sourced from PubChem (CID 59954216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).