(E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid

C27H34N4O7S — CID 71470110

About (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid

(E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid (PubChem CID 71470110) has the molecular formula C27H34N4O7S and a molecular weight of 558.66 g/mol. Its IUPAC name is (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid.

Molecular Properties

• Compound Name: (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid
• PubChem CID: 71470110
• Molecular Formula: C27H34N4O7S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
• InChI: InChI=1S/C27H34N4O7S/c1-27(2,3)23(30-24(34)18-9-10-20-17(15-18)7-5-12-28-20)26(36)31-13-6-8-21(31)25(35)29-19(16-22(32)33)11-14-39(4,37)38/h5,7,9-12,14-15,19,21,23H,6,8,13,16H2,1-4H3,(H,29,35)(H,30,34)(H,32,33)/b14-11+/t19-,21-,23-/m1/s1
• InChIKey: LWHFKXUQVVAQOH-GGZJNSMWSA-N
• XLogP: 1.89
• TPSA: 162.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid?

The IUPAC name of (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid (CID 71470110) is (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid.

What is the SMILES notation for (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid?

The canonical SMILES for (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid is CC(C)(C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O.

What is the InChIKey of (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid?

The InChIKey is LWHFKXUQVVAQOH-GGZJNSMWSA-N. The full InChI is InChI=1S/C27H34N4O7S/c1-27(2,3)23(30-24(34)18-9-10-20-17(15-18)7-5-12-28-20)26(36)31-13-6-8-21(31)25(35)29-19(16-22(32)33)11-14-39(4,37)38/h5,7,9-12,14-15,19,21,23H,6,8,13,16H2,1-4H3,(H,29,35)(H,30,34)(H,32,33)/b14-11+/t19-,21-,23-/m1/s1.

What are the key properties of (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid?

(E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid has a molecular weight of 558.66 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 71470110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).