(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid

C28H34N6O11S — CID 129271504

About (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid

(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid (PubChem CID 129271504) has the molecular formula C28H34N6O11S and a molecular weight of 662.68 g/mol. Its IUPAC name is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid
• PubChem CID: 129271504
• Molecular Formula: C28H34N6O11S
• Molecular Weight: 662.68 g/mol
• Exact Mass: 662.20
• IUPAC Name: (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid
• SMILES: O=CN[C@@H](CC(=O)O)C(=O)NC(Cc1ccc2ccccc2n1)C(=O)NCC(=O)NC(/C=C/S(=O)(=O)N1CCOCC1)CC(=O)O
• InChI: InChI=1S/C28H34N6O11S/c35-17-30-22(15-26(39)40)28(42)33-23(13-19-6-5-18-3-1-2-4-21(18)31-19)27(41)29-16-24(36)32-20(14-25(37)38)7-12-46(43,44)34-8-10-45-11-9-34/h1-7,12,17,20,22-23H,8-11,13-16H2,(H,29,41)(H,30,35)(H,32,36)(H,33,42)(H,37,38)(H,39,40)/b12-7+/t20?,22-,23?/m0/s1
• InChIKey: IQFWGAJALOXWEA-GGSOJNOLSA-N
• XLogP: -1.90
• TPSA: 250.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid?

The IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid (CID 129271504) is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid.

What is the SMILES notation for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid?

The canonical SMILES for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid is O=CN[C@@H](CC(=O)O)C(=O)NC(Cc1ccc2ccccc2n1)C(=O)NCC(=O)NC(/C=C/S(=O)(=O)N1CCOCC1)CC(=O)O.

What is the InChIKey of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid?

The InChIKey is IQFWGAJALOXWEA-GGSOJNOLSA-N. The full InChI is InChI=1S/C28H34N6O11S/c35-17-30-22(15-26(39)40)28(42)33-23(13-19-6-5-18-3-1-2-4-21(18)31-19)27(41)29-16-24(36)32-20(14-25(37)38)7-12-46(43,44)34-8-10-45-11-9-34/h1-7,12,17,20,22-23H,8-11,13-16H2,(H,29,41)(H,30,35)(H,32,36)(H,33,42)(H,37,38)(H,39,40)/b12-7+/t20?,22-,23?/m0/s1.

What are the key properties of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid?

(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid has a molecular weight of 662.68 g/mol, XLogP of -1.90, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-formamidopropanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-morpholin-4-ylsulfonylpent-4-enoic acid is sourced from PubChem (CID 129271504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).