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

C26H37IN2O9 — CID 6721238

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721238) has the molecular formula C26H37IN2O9 and a molecular weight of 648.49 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721238
• Molecular Formula: C26H37IN2O9
• Molecular Weight: 648.49 g/mol
• Exact Mass: 648.15
• IUPAC Name: (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCOCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C26H37IN2O9/c1-3-36-15-23(32)29(13-18-5-4-8-37-18)20-11-17(26(34)28-6-7-30)12-21(24(20)33)38-25-19(27)9-16(14-31)10-22(25)35-2/h9-10,12,18,20-21,24,30-31,33H,3-8,11,13-15H2,1-2H3,(H,28,34)/t18-,20-,21+,24+/m1/s1
• InChIKey: OVYVSNXOFYGKCB-HWXYTADMSA-N
• XLogP: 0.75
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.49
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721238) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

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

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

The InChIKey is OVYVSNXOFYGKCB-HWXYTADMSA-N. The full InChI is InChI=1S/C26H37IN2O9/c1-3-36-15-23(32)29(13-18-5-4-8-37-18)20-11-17(26(34)28-6-7-30)12-21(24(20)33)38-25-19(27)9-16(14-31)10-22(25)35-2/h9-10,12,18,20-21,24,30-31,33H,3-8,11,13-15H2,1-2H3,(H,28,34)/t18-,20-,21+,24+/m1/s1.

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 648.49 g/mol, XLogP of 0.75, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).