(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid

C26H30Cl2N4O4 — CID 158044788

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 158044788) has the molecular formula C26H30Cl2N4O4 and a molecular weight of 533.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
• PubChem CID: 158044788
• Molecular Formula: C26H30Cl2N4O4
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
• SMILES: C/N=C(\NC)N[C@H]1CC[C@H](C(=O)Cc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1
• InChI: InChI=1S/C26H30Cl2N4O4/c1-29-26(30-2)31-18-11-10-17(14-18)22(33)13-16-8-6-15(7-9-16)12-21(25(35)36)32-24(34)23-19(27)4-3-5-20(23)28/h3-9,17-18,21H,10-14H2,1-2H3,(H,32,34)(H,35,36)(H2,29,30,31)/t17-,18-,21-/m0/s1
• InChIKey: QGYMRQXLUAJKGR-WFXMLNOXSA-N
• XLogP: 3.49
• TPSA: 119.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid (CID 158044788) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid is C/N=C(\NC)N[C@H]1CC[C@H](C(=O)Cc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The InChIKey is QGYMRQXLUAJKGR-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4/c1-29-26(30-2)31-18-11-10-17(14-18)22(33)13-16-8-6-15(7-9-16)12-21(25(35)36)32-24(34)23-19(27)4-3-5-20(23)28/h3-9,17-18,21H,10-14H2,1-2H3,(H,32,34)(H,35,36)(H2,29,30,31)/t17-,18-,21-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 533.46 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 158044788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).