(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid

C26H28Cl2N4O4 — CID 159588765

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 159588765) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
• PubChem CID: 159588765
• Molecular Formula: C26H28Cl2N4O4
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(CC(=O)[C@H]2CC[C@@H](NC3=NCCN3)C2)cc1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H28Cl2N4O4/c27-19-2-1-3-20(28)23(19)24(34)32-21(25(35)36)12-15-4-6-16(7-5-15)13-22(33)17-8-9-18(14-17)31-26-29-10-11-30-26/h1-7,17-18,21H,8-14H2,(H,32,34)(H,35,36)(H2,29,30,31)/t17-,18+,21-/m0/s1
• InChIKey: MJYUUHMIQZVQLP-UEXGIBASSA-N
• XLogP: 3.25
• TPSA: 119.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid (CID 159588765) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(CC(=O)[C@H]2CC[C@@H](NC3=NCCN3)C2)cc1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

The InChIKey is MJYUUHMIQZVQLP-UEXGIBASSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c27-19-2-1-3-20(28)23(19)24(34)32-21(25(35)36)12-15-4-6-16(7-5-15)13-22(33)17-8-9-18(14-17)31-26-29-10-11-30-26/h1-7,17-18,21H,8-14H2,(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,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 531.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 159588765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).