(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C26H30N4O7S2 — CID 158078115

About (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 158078115) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 158078115
• Molecular Formula: C26H30N4O7S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.16
• IUPAC Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: C/C(N)=N\C(=O)CCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C26H30N4O7S2/c1-17(27)28-24(32)12-11-20(31)13-18-7-9-19(10-8-18)14-22(26(34)35)29-25(33)23-15-38-16-30(23)39(36,37)21-5-3-2-4-6-21/h2-10,22-23H,11-16H2,1H3,(H,29,33)(H,34,35)(H2,27,28,32)/t22-,23-/m0/s1
• InChIKey: PAVHHLAHFBQGLH-GOTSBHOMSA-N
• XLogP: 1.36
• TPSA: 176.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 158078115) is (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is C/C(N)=N\C(=O)CCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is PAVHHLAHFBQGLH-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-17(27)28-24(32)12-11-20(31)13-18-7-9-19(10-8-18)14-22(26(34)35)29-25(33)23-15-38-16-30(23)39(36,37)21-5-3-2-4-6-21/h2-10,22-23H,11-16H2,1H3,(H,29,33)(H,34,35)(H2,27,28,32)/t22-,23-/m0/s1.

What are the key properties of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 574.68 g/mol, XLogP of 1.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158078115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).