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

C26H35IN2O9 — CID 6719420

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (PubChem CID 6719420) has the molecular formula C26H35IN2O9 and a molecular weight of 646.48 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6719420
• Molecular Formula: C26H35IN2O9
• Molecular Weight: 646.48 g/mol
• Exact Mass: 646.14
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• SMILES: COCCC(=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/C26H35IN2O9/c1-35-9-5-23(32)29(14-18-4-3-8-37-18)20-12-17(26(34)28-6-7-30)13-21(24(20)33)38-25-19(27)10-16(15-31)11-22(25)36-2/h10-11,13,15,18,20-21,24,30,33H,3-9,12,14H2,1-2H3,(H,28,34)/t18-,20+,21-,24-/m0/s1
• InChIKey: PDWIXCDLFTXARO-UQWVPHONSA-N
• XLogP: 1.07
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.48
LogP ≤ 5	1.07
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-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (CID 6719420) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is COCCC(=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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The InChIKey is PDWIXCDLFTXARO-UQWVPHONSA-N. The full InChI is InChI=1S/C26H35IN2O9/c1-35-9-5-23(32)29(14-18-4-3-8-37-18)20-12-17(26(34)28-6-7-30)13-21(24(20)33)38-25-19(27)10-16(15-31)11-22(25)36-2/h10-11,13,15,18,20-21,24,30,33H,3-9,12,14H2,1-2H3,(H,28,34)/t18-,20+,21-,24-/m0/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methoxypropanoyl-[[(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide has a molecular weight of 646.48 g/mol, XLogP of 1.07, 13 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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).