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

C32H43IN2O9 — CID 6721806

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721806) has the molecular formula C32H43IN2O9 and a molecular weight of 726.61 g/mol. Its IUPAC name is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-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-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721806
• Molecular Formula: C32H43IN2O9
• Molecular Weight: 726.61 g/mol
• Exact Mass: 726.20
• IUPAC Name: (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCCC(=O)N(CCc1cc(OC)ccc1OC)[C@@H]1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C32H43IN2O9/c1-5-6-7-29(38)35(12-10-21-16-23(41-2)8-9-26(21)42-3)25-17-22(32(40)34-11-13-36)18-27(30(25)39)44-31-24(33)14-20(19-37)15-28(31)43-4/h8-9,14-16,18,25,27,30,36-37,39H,5-7,10-13,17,19H2,1-4H3,(H,34,40)/t25-,27?,30+/m1/s1
• InChIKey: QSSYPAVMUADDAO-QXAFDSQJSA-N
• XLogP: 2.99
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.61
LogP ≤ 5	2.99
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-pentanoylamino]-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-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721806) is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-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-pentanoylamino]-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-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCC(=O)N(CCc1cc(OC)ccc1OC)[C@@H]1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)[C@H]1O.

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

The InChIKey is QSSYPAVMUADDAO-QXAFDSQJSA-N. The full InChI is InChI=1S/C32H43IN2O9/c1-5-6-7-29(38)35(12-10-21-16-23(41-2)8-9-26(21)42-3)25-17-22(32(40)34-11-13-36)18-27(30(25)39)44-31-24(33)14-20(19-37)15-28(31)43-4/h8-9,14-16,18,25,27,30,36-37,39H,5-7,10-13,17,19H2,1-4H3,(H,34,40)/t25-,27?,30+/m1/s1.

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 726.61 g/mol, XLogP of 2.99, 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-[2-(2,5-dimethoxyphenyl)ethyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).