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

C25H27Cl2N3O6 — CID 11706494

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

(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 11706494) has the molecular formula C25H27Cl2N3O6 and a molecular weight of 536.41 g/mol. Its IUPAC name is (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 11706494
• Molecular Formula: C25H27Cl2N3O6
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.13
• IUPAC Name: (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)C2CCCCC2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C25H27Cl2N3O6/c26-18-11-15(13-28-21(31)9-8-17-7-4-10-36-17)12-19(27)22(18)24(33)30-20(25(34)35)14-29-23(32)16-5-2-1-3-6-16/h4,7-12,16,20H,1-3,5-6,13-14H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/b9-8+/t20-/m0/s1
• InChIKey: IRWYMFAXKQBXRC-IBDYFIJFSA-N
• XLogP: 3.80
• TPSA: 137.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 11706494) is (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)C2CCCCC2)C(=O)O)c(Cl)c1.

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

The InChIKey is IRWYMFAXKQBXRC-IBDYFIJFSA-N. The full InChI is InChI=1S/C25H27Cl2N3O6/c26-18-11-15(13-28-21(31)9-8-17-7-4-10-36-17)12-19(27)22(18)24(33)30-20(25(34)35)14-29-23(32)16-5-2-1-3-6-16/h4,7-12,16,20H,1-3,5-6,13-14H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/b9-8+/t20-/m0/s1.

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

(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 536.41 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).