disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C28H28Cl2N2Na2O6 — CID 22898718

About disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 22898718) has the molecular formula C28H28Cl2N2Na2O6 and a molecular weight of 605.43 g/mol. Its IUPAC name is disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• PubChem CID: 22898718
• Molecular Formula: C28H28Cl2N2Na2O6
• Molecular Weight: 605.43 g/mol
• Exact Mass: 604.11
• IUPAC Name: disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• SMILES: CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CC[C@]1(C)/C=C/C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H30Cl2N2O6.2Na/c1-27(2)18(11-13-28(27,3)14-12-22(33)34)24(35)32-21(26(37)38)15-16-7-9-17(10-8-16)31-25(36)23-19(29)5-4-6-20(23)30;;/h4-10,12,14,18,21H,11,13,15H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38);;/q;2*+1/p-2/b14-12+;;/t18-,21+,28-;;/m1../s1
• InChIKey: OYMGTZIJPLEBSC-FKBBFGFWSA-L
• XLogP: -3.22
• TPSA: 138.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	2
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 disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The IUPAC name of disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 22898718) is disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

What is the SMILES notation for disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The canonical SMILES for disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CC[C@]1(C)/C=C/C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The InChIKey is OYMGTZIJPLEBSC-FKBBFGFWSA-L. The full InChI is InChI=1S/C28H30Cl2N2O6.2Na/c1-27(2)18(11-13-28(27,3)14-12-22(33)34)24(35)32-21(26(37)38)15-16-7-9-17(10-8-16)31-25(36)23-19(29)5-4-6-20(23)30;;/h4-10,12,14,18,21H,11,13,15H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38);;/q;2*+1/p-2/b14-12+;;/t18-,21+,28-;;/m1../s1.

What are the key properties of disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 605.43 g/mol, XLogP of -3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 22898718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).