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

C22H29IN2O7 — CID 6717334

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide (PubChem CID 6717334) has the molecular formula C22H29IN2O7 and a molecular weight of 560.39 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide
• PubChem CID: 6717334
• Molecular Formula: C22H29IN2O7
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.10
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NC[C@@H]2CCCO2)[C@@H]1O
• InChI: InChI=1S/C22H29IN2O7/c1-30-19-8-13(12-27)7-16(23)21(19)32-18-10-14(22(29)24-4-5-26)9-17(20(18)28)25-11-15-3-2-6-31-15/h7-8,10,12,15,17-18,20,25-26,28H,2-6,9,11H2,1H3,(H,24,29)/t15-,17+,18-,20-/m0/s1
• InChIKey: VIUXTZLOYSNDHG-NFBUACBFSA-N
• XLogP: 0.80
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide (CID 6717334) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]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-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NC[C@@H]2CCCO2)[C@@H]1O.

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

The InChIKey is VIUXTZLOYSNDHG-NFBUACBFSA-N. The full InChI is InChI=1S/C22H29IN2O7/c1-30-19-8-13(12-27)7-16(23)21(19)32-18-10-14(22(29)24-4-5-26)9-17(20(18)28)25-11-15-3-2-6-31-15/h7-8,10,12,15,17-18,20,25-26,28H,2-6,9,11H2,1H3,(H,24,29)/t15-,17+,18-,20-/m0/s1.

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide has a molecular weight of 560.39 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[(2S)-oxolan-2-yl]methylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).