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

C31H39IN2O8 — CID 6721750

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721750) has the molecular formula C31H39IN2O8 and a molecular weight of 694.56 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6721750
• Molecular Formula: C31H39IN2O8
• Molecular Weight: 694.56 g/mol
• Exact Mass: 694.18
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1ccccc1CCN(C(=O)C=C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C31H39IN2O8/c1-19(2)13-28(37)34(11-9-21-7-5-6-8-25(21)40-3)24-16-22(31(39)33-10-12-35)17-26(29(24)38)42-30-23(32)14-20(18-36)15-27(30)41-4/h5-8,13-15,17,24,26,29,35-36,38H,9-12,16,18H2,1-4H3,(H,33,39)/t24-,26+,29+/m1/s1
• InChIKey: HDPAFSNISOVDCV-AZIXZEHSSA-N
• XLogP: 2.75
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide (CID 6721750) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide is COc1ccccc1CCN(C(=O)C=C(C)C)[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)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is HDPAFSNISOVDCV-AZIXZEHSSA-N. The full InChI is InChI=1S/C31H39IN2O8/c1-19(2)13-28(37)34(11-9-21-7-5-6-8-25(21)40-3)24-16-22(31(39)33-10-12-35)17-26(29(24)38)42-30-23(32)14-20(18-36)15-27(30)41-4/h5-8,13-15,17,24,26,29,35-36,38H,9-12,16,18H2,1-4H3,(H,33,39)/t24-,26+,29+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 694.56 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-(3-methylbut-2-enoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).