(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide

C32H47IN2O9 — CID 6719224

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide (PubChem CID 6719224) has the molecular formula C32H47IN2O9 and a molecular weight of 730.64 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6719224
• Molecular Formula: C32H47IN2O9
• Molecular Weight: 730.64 g/mol
• Exact Mass: 730.23
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
• SMILES: COCCN(C(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C32H47IN2O9/c1-19(2)23-7-6-20(3)12-26(23)43-18-29(38)35(9-11-41-4)25-15-22(32(40)34-8-10-36)16-27(30(25)39)44-31-24(33)13-21(17-37)14-28(31)42-5/h13-14,16-17,19-20,23,25-27,30,36,39H,6-12,15,18H2,1-5H3,(H,34,40)/t20-,23+,25+,26-,27-,30-/m0/s1
• InChIKey: DMLYUZOBIONZPU-DKOJYIQKSA-N
• XLogP: 2.98
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	2.98
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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide (CID 6719224) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide is COCCN(C(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide?

The InChIKey is DMLYUZOBIONZPU-DKOJYIQKSA-N. The full InChI is InChI=1S/C32H47IN2O9/c1-19(2)23-7-6-20(3)12-26(23)43-18-29(38)35(9-11-41-4)25-15-22(32(40)34-8-10-36)16-27(30(25)39)44-31-24(33)13-21(17-37)14-28(31)42-5/h13-14,16-17,19-20,23,25-27,30,36,39H,6-12,15,18H2,1-5H3,(H,34,40)/t20-,23+,25+,26-,27-,30-/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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide has a molecular weight of 730.64 g/mol, XLogP of 2.98, 15 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-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).