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

C25H28Cl2N4O7 — CID 142176577

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

(2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142176577) has the molecular formula C25H28Cl2N4O7 and a molecular weight of 567.43 g/mol. Its IUPAC name is (2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-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-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142176577
• Molecular Formula: C25H28Cl2N4O7
• Molecular Weight: 567.43 g/mol
• Exact Mass: 566.13
• IUPAC Name: (2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: CCCN(CC(=O)NC[C@H](NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O)C(C)=O
• InChI: InChI=1S/C25H28Cl2N4O7/c1-3-8-31(15(2)32)14-22(34)29-13-20(25(36)37)30-24(35)23-18(26)10-16(11-19(23)27)12-28-21(33)7-6-17-5-4-9-38-17/h4-7,9-11,20H,3,8,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/b7-6+/t20-/m0/s1
• InChIKey: JXFGZIZLQVKGCB-YJJPMGAVSA-N
• XLogP: 2.47
• TPSA: 158.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.43
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-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-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 142176577) is (2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-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-[[2-[acetyl(propyl)amino]acetyl]amino]-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-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is CCCN(CC(=O)NC[C@H](NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O)C(C)=O.

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

The InChIKey is JXFGZIZLQVKGCB-YJJPMGAVSA-N. The full InChI is InChI=1S/C25H28Cl2N4O7/c1-3-8-31(15(2)32)14-22(34)29-13-20(25(36)37)30-24(35)23-18(26)10-16(11-19(23)27)12-28-21(33)7-6-17-5-4-9-38-17/h4-7,9-11,20H,3,8,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/b7-6+/t20-/m0/s1.

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

(2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 567.43 g/mol, XLogP of 2.47, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142176577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).