(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C30H31IN2O5 — CID 6717923

About (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717923) has the molecular formula C30H31IN2O5 and a molecular weight of 626.49 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717923
• Molecular Formula: C30H31IN2O5
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.13
• IUPAC Name: (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccccc2)C(=O)Cc2ccccc2)C1
• InChI: InChI=1S/C30H31IN2O5/c31-24-13-7-8-14-26(24)38-27-19-23(30(37)32-15-16-34)18-25(29(27)36)33(20-22-11-5-2-6-12-22)28(35)17-21-9-3-1-4-10-21/h1-14,19,25,27,29,34,36H,15-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1
• InChIKey: CEFUBYZIWGUJGL-WBJKNQCFSA-N
• XLogP: 3.48
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717923) is (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccccc2)C(=O)Cc2ccccc2)C1.

What is the InChIKey of (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is CEFUBYZIWGUJGL-WBJKNQCFSA-N. The full InChI is InChI=1S/C30H31IN2O5/c31-24-13-7-8-14-26(24)38-27-19-23(30(37)32-15-16-34)18-25(29(27)36)33(20-22-11-5-2-6-12-22)28(35)17-21-9-3-1-4-10-21/h1-14,19,25,27,29,34,36H,15-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 626.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).