(E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

C28H37N5O8S — CID 129271363

About (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

(E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid (PubChem CID 129271363) has the molecular formula C28H37N5O8S and a molecular weight of 603.70 g/mol. Its IUPAC name is (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
• PubChem CID: 129271363
• Molecular Formula: C28H37N5O8S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.24
• IUPAC Name: (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
• SMILES: CC[C@H](NC=O)C(=O)NC(Cc1ccc2ccccc2n1)C(=O)N[C@H](C(=O)NC(/C=C/S(C)(=O)=O)CC(=O)O)C(C)C
• InChI: InChI=1S/C28H37N5O8S/c1-5-21(29-16-34)26(37)32-23(14-19-11-10-18-8-6-7-9-22(18)30-19)27(38)33-25(17(2)3)28(39)31-20(15-24(35)36)12-13-42(4,40)41/h6-13,16-17,20-21,23,25H,5,14-15H2,1-4H3,(H,29,34)(H,31,39)(H,32,37)(H,33,38)(H,35,36)/b13-12+/t20?,21-,23?,25-/m0/s1
• InChIKey: FSSQUSWZNMLASU-GGXDWWBVSA-N
• XLogP: 0.45
• TPSA: 200.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid?

The IUPAC name of (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid (CID 129271363) is (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid.

What is the SMILES notation for (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid?

The canonical SMILES for (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid is CC[C@H](NC=O)C(=O)NC(Cc1ccc2ccccc2n1)C(=O)N[C@H](C(=O)NC(/C=C/S(C)(=O)=O)CC(=O)O)C(C)C.

What is the InChIKey of (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid?

The InChIKey is FSSQUSWZNMLASU-GGXDWWBVSA-N. The full InChI is InChI=1S/C28H37N5O8S/c1-5-21(29-16-34)26(37)32-23(14-19-11-10-18-8-6-7-9-22(18)30-19)27(38)33-25(17(2)3)28(39)31-20(15-24(35)36)12-13-42(4,40)41/h6-13,16-17,20-21,23,25H,5,14-15H2,1-4H3,(H,29,34)(H,31,39)(H,32,37)(H,33,38)(H,35,36)/b13-12+/t20?,21-,23?,25-/m0/s1.

What are the key properties of (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid?

(E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid has a molecular weight of 603.70 g/mol, XLogP of 0.45, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 129271363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).