(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid

C24H20Cl2N8O5 — CID 66938507

About (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid

(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid (PubChem CID 66938507) has the molecular formula C24H20Cl2N8O5 and a molecular weight of 571.38 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid
• PubChem CID: 66938507
• Molecular Formula: C24H20Cl2N8O5
• Molecular Weight: 571.38 g/mol
• Exact Mass: 570.09
• IUPAC Name: (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C24H20Cl2N8O5/c1-39-24(38)28-16-6-2-13(3-7-16)21-22(26)31-23(30-21)17(11-20(36)37)29-19(35)9-4-14-10-15(25)5-8-18(14)34-12-27-32-33-34/h2-10,12,17H,11H2,1H3,(H,28,38)(H,29,35)(H,30,31)(H,36,37)/t17-/m0/s1
• InChIKey: HJMFRYRFAQWNEA-KRWDZBQOSA-N
• XLogP: 3.88
• TPSA: 177.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.38
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid?

The IUPAC name of (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid (CID 66938507) is (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid is COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid?

The InChIKey is HJMFRYRFAQWNEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20Cl2N8O5/c1-39-24(38)28-16-6-2-13(3-7-16)21-22(26)31-23(30-21)17(11-20(36)37)29-19(35)9-4-14-10-15(25)5-8-18(14)34-12-27-32-33-34/h2-10,12,17H,11H2,1H3,(H,28,38)(H,29,35)(H,30,31)(H,36,37)/t17-/m0/s1.

What are the key properties of (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid?

(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid has a molecular weight of 571.38 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 66938507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).