(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

C25H33IN2O9 — CID 6719422

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (PubChem CID 6719422) has the molecular formula C25H33IN2O9 and a molecular weight of 632.45 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6719422
• Molecular Formula: C25H33IN2O9
• Molecular Weight: 632.45 g/mol
• Exact Mass: 632.12
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• SMILES: COCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C25H33IN2O9/c1-34-14-22(31)28(12-17-4-3-7-36-17)19-10-16(25(33)27-5-6-29)11-20(23(19)32)37-24-18(26)8-15(13-30)9-21(24)35-2/h8-9,11,13,17,19-20,23,29,32H,3-7,10,12,14H2,1-2H3,(H,27,33)/t17-,19+,20-,23-/m0/s1
• InChIKey: AEXCTKZXAUBVTM-USKVXJDGSA-N
• XLogP: 0.68
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.45
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (CID 6719422) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is COCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The InChIKey is AEXCTKZXAUBVTM-USKVXJDGSA-N. The full InChI is InChI=1S/C25H33IN2O9/c1-34-14-22(31)28(12-17-4-3-7-36-17)19-10-16(25(33)27-5-6-29)11-20(23(19)32)37-24-18(26)8-15(13-30)9-21(24)35-2/h8-9,11,13,17,19-20,23,29,32H,3-7,10,12,14H2,1-2H3,(H,27,33)/t17-,19+,20-,23-/m0/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide has a molecular weight of 632.45 g/mol, XLogP of 0.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).