[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid

C33H29Cl2IN10O4 — CID 89112548

About [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid

[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid (PubChem CID 89112548) has the molecular formula C33H29Cl2IN10O4 and a molecular weight of 827.47 g/mol. Its IUPAC name is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid
• PubChem CID: 89112548
• Molecular Formula: C33H29Cl2IN10O4
• Molecular Weight: 827.47 g/mol
• Exact Mass: 826.08
• IUPAC Name: [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2nc([C@H](Cc3ccn(Cc4ccc(OCI)cc4)n3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C33H29Cl2IN10O4/c34-23-6-11-28(46-19-37-43-44-46)22(15-23)5-12-29(47)39-27(16-25-13-14-45(42-25)17-20-1-9-26(10-2-20)50-18-36)32-40-30(31(35)41-32)21-3-7-24(8-4-21)38-33(48)49/h1-4,6-11,13-15,19,27,38H,5,12,16-18H2,(H,39,47)(H,40,41)(H,48,49)/t27-/m0/s1
• InChIKey: KHFZWKKKEWWYIA-MHZLTWQESA-N
• XLogP: 6.50
• TPSA: 177.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?

The IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid (CID 89112548) is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2nc([C@H](Cc3ccn(Cc4ccc(OCI)cc4)n3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?

The InChIKey is KHFZWKKKEWWYIA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H29Cl2IN10O4/c34-23-6-11-28(46-19-37-43-44-46)22(15-23)5-12-29(47)39-27(16-25-13-14-45(42-25)17-20-1-9-26(10-2-20)50-18-36)32-40-30(31(35)41-32)21-3-7-24(8-4-21)38-33(48)49/h1-4,6-11,13-15,19,27,38H,5,12,16-18H2,(H,39,47)(H,40,41)(H,48,49)/t27-/m0/s1.

What are the key properties of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?

[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid has a molecular weight of 827.47 g/mol, XLogP of 6.50, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-[1-[[4-(iodomethoxy)phenyl]methyl]pyrazol-3-yl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 89112548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).