(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

C28H27ClIN3O6 — CID 90886473

About (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (PubChem CID 90886473) has the molecular formula C28H27ClIN3O6 and a molecular weight of 663.90 g/mol. Its IUPAC name is (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• PubChem CID: 90886473
• Molecular Formula: C28H27ClIN3O6
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.06
• IUPAC Name: (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• SMILES: C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1Cl)n1c(O)c(-c2ccc(OC[C@H](O)CO)cc2)[nH]c1=O
• InChI: InChI=1S/C28H27ClIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,25,34-35,37H,14-15H2,1H3,(H,31,36)(H,32,38)/t16-,20+,25-/m0/s1
• InChIKey: MCVZUDLGBXIUFK-ZCPGDWHISA-N
• XLogP: 4.52
• TPSA: 136.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The IUPAC name of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (CID 90886473) is (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

What is the SMILES notation for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The canonical SMILES for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1Cl)n1c(O)c(-c2ccc(OC[C@H](O)CO)cc2)[nH]c1=O.

What is the InChIKey of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The InChIKey is MCVZUDLGBXIUFK-ZCPGDWHISA-N. The full InChI is InChI=1S/C28H27ClIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,25,34-35,37H,14-15H2,1H3,(H,31,36)(H,32,38)/t16-,20+,25-/m0/s1.

What are the key properties of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide has a molecular weight of 663.90 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 90886473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).