(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C22H22Cl2N4O6S — CID 11713607

About (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 11713607) has the molecular formula C22H22Cl2N4O6S and a molecular weight of 541.41 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 11713607
• Molecular Formula: C22H22Cl2N4O6S
• Molecular Weight: 541.41 g/mol
• Exact Mass: 540.06
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@H]2CSCN2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C22H22Cl2N4O6S/c23-14-6-12(8-25-18(29)4-3-13-2-1-5-34-13)7-15(24)19(14)21(31)28-16(22(32)33)9-26-20(30)17-10-35-11-27-17/h1-7,16-17,27H,8-11H2,(H,25,29)(H,26,30)(H,28,31)(H,32,33)/b4-3+/t16-,17+/m0/s1
• InChIKey: NKAQYHXMQJFUKQ-OAZXXZECSA-N
• XLogP: 1.88
• TPSA: 149.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
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 (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 11713607) is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@H]2CSCN2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is NKAQYHXMQJFUKQ-OAZXXZECSA-N. The full InChI is InChI=1S/C22H22Cl2N4O6S/c23-14-6-12(8-25-18(29)4-3-13-2-1-5-34-13)7-15(24)19(14)21(31)28-16(22(32)33)9-26-20(30)17-10-35-11-27-17/h1-7,16-17,27H,8-11H2,(H,25,29)(H,26,30)(H,28,31)(H,32,33)/b4-3+/t16-,17+/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 541.41 g/mol, XLogP of 1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11713607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).