(3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C26H39IN2O9 — CID 6721087

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

(3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721087) has the molecular formula C26H39IN2O9 and a molecular weight of 650.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721087
• Molecular Formula: C26H39IN2O9
• Molecular Weight: 650.51 g/mol
• Exact Mass: 650.17
• IUPAC Name: (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCOCCCN(C(=O)CCOC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C26H39IN2O9/c1-4-37-10-5-8-29(23(32)6-11-35-2)20-14-18(26(34)28-7-9-30)15-21(24(20)33)38-25-19(27)12-17(16-31)13-22(25)36-3/h12-13,15,20-21,24,30-31,33H,4-11,14,16H2,1-3H3,(H,28,34)/t20-,21+,24+/m1/s1
• InChIKey: SHOMCMFROPOXRG-DPLHUUCSSA-N
• XLogP: 1.00
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721087) is (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)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-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCOCCCN(C(=O)CCOC)[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-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is SHOMCMFROPOXRG-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H39IN2O9/c1-4-37-10-5-8-29(23(32)6-11-35-2)20-14-18(26(34)28-7-9-30)15-21(24(20)33)38-25-19(27)12-17(16-31)13-22(25)36-3/h12-13,15,20-21,24,30-31,33H,4-11,14,16H2,1-3H3,(H,28,34)/t20-,21+,24+/m1/s1.

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

(3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 650.51 g/mol, XLogP of 1.00, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[3-ethoxypropyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).