(2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide

C30H30ClIN4O5 — CID 88883022

About (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide

(2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide (PubChem CID 88883022) has the molecular formula C30H30ClIN4O5 and a molecular weight of 688.95 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide
• PubChem CID: 88883022
• Molecular Formula: C30H30ClIN4O5
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.09
• IUPAC Name: (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide
• SMILES: C[C@@H](c1ccccc1)[C@@H](c1ncc(-c2ccc(I)cc2Cl)[nH]1)N(C=O)C(=O)[C@H](N)c1ccc(OC[C@H](O)CO)cc1
• InChI: InChI=1S/C30H30ClIN4O5/c1-18(19-5-3-2-4-6-19)28(29-34-14-26(35-29)24-12-9-21(32)13-25(24)31)36(17-38)30(40)27(33)20-7-10-23(11-8-20)41-16-22(39)15-37/h2-14,17-18,22,27-28,37,39H,15-16,33H2,1H3,(H,34,35)/t18-,22+,27+,28-/m0/s1
• InChIKey: NDFBRVARENIRSP-AEQSLLNGSA-N
• XLogP: 4.60
• TPSA: 141.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide (CID 88883022) is (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide.

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

The canonical SMILES for (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide is C[C@@H](c1ccccc1)[C@@H](c1ncc(-c2ccc(I)cc2Cl)[nH]1)N(C=O)C(=O)[C@H](N)c1ccc(OC[C@H](O)CO)cc1.

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

The InChIKey is NDFBRVARENIRSP-AEQSLLNGSA-N. The full InChI is InChI=1S/C30H30ClIN4O5/c1-18(19-5-3-2-4-6-19)28(29-34-14-26(35-29)24-12-9-21(32)13-25(24)31)36(17-38)30(40)27(33)20-7-10-23(11-8-20)41-16-22(39)15-37/h2-14,17-18,22,27-28,37,39H,15-16,33H2,1H3,(H,34,35)/t18-,22+,27+,28-/m0/s1.

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

(2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide has a molecular weight of 688.95 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(1S,2S)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-formylacetamide is sourced from PubChem (CID 88883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).