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

C28H39IN2O6 — CID 6717370

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

(3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6717370) has the molecular formula C28H39IN2O6 and a molecular weight of 626.53 g/mol. Its IUPAC name is (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6717370
• Molecular Formula: C28H39IN2O6
• Molecular Weight: 626.53 g/mol
• Exact Mass: 626.19
• IUPAC Name: (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NCC23CC4CC(CC(C4)C2)C3)[C@@H]1O
• InChI: InChI=1S/C28H39IN2O6/c1-36-24-8-19(14-33)7-21(29)26(24)37-23-10-20(27(35)30-2-3-32)9-22(25(23)34)31-15-28-11-16-4-17(12-28)6-18(5-16)13-28/h7-8,10,16-18,22-23,25,31-34H,2-6,9,11-15H2,1H3,(H,30,35)/t16?,17?,18?,22-,23+,25+,28?/m1/s1
• InChIKey: AKYIWFZGUVFMMU-RWEHDDCRSA-N
• XLogP: 2.51
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6717370) is (3S,4S,5R)-5-(1-adamantylmethylamino)-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-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NCC23CC4CC(CC(C4)C2)C3)[C@@H]1O.

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

The InChIKey is AKYIWFZGUVFMMU-RWEHDDCRSA-N. The full InChI is InChI=1S/C28H39IN2O6/c1-36-24-8-19(14-33)7-21(29)26(24)37-23-10-20(27(35)30-2-3-32)9-22(25(23)34)31-15-28-11-16-4-17(12-28)6-18(5-16)13-28/h7-8,10,16-18,22-23,25,31-34H,2-6,9,11-15H2,1H3,(H,30,35)/t16?,17?,18?,22-,23+,25+,28?/m1/s1.

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

(3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 626.53 g/mol, XLogP of 2.51, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).