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

C31H41IN2O9 — CID 6721803

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721803) has the molecular formula C31H41IN2O9 and a molecular weight of 712.58 g/mol. Its IUPAC name is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721803
• Molecular Formula: C31H41IN2O9
• Molecular Weight: 712.58 g/mol
• Exact Mass: 712.19
• IUPAC Name: (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)C(C)C)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)[C@H]2O)c1
• InChI: InChI=1S/C31H41IN2O9/c1-18(2)31(39)34(10-8-20-14-22(40-3)6-7-25(20)41-4)24-15-21(30(38)33-9-11-35)16-26(28(24)37)43-29-23(32)12-19(17-36)13-27(29)42-5/h6-7,12-14,16,18,24,26,28,35-37H,8-11,15,17H2,1-5H3,(H,33,38)/t24-,26?,28+/m1/s1
• InChIKey: DTPQYGFSZBINEB-VTBJCVEASA-N
• XLogP: 2.45
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.58
LogP ≤ 5	2.45
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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721803) is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1ccc(OC)c(CCN(C(=O)C(C)C)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(CO)cc3OC)[C@H]2O)c1.

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

The InChIKey is DTPQYGFSZBINEB-VTBJCVEASA-N. The full InChI is InChI=1S/C31H41IN2O9/c1-18(2)31(39)34(10-8-20-14-22(40-3)6-7-25(20)41-4)24-15-21(30(38)33-9-11-35)16-26(28(24)37)43-29-23(32)12-19(17-36)13-27(29)42-5/h6-7,12-14,16,18,24,26,28,35-37H,8-11,15,17H2,1-5H3,(H,33,38)/t24-,26?,28+/m1/s1.

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 712.58 g/mol, XLogP of 2.45, 14 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-(2,5-dimethoxyphenyl)ethyl-(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).