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

C24H33IN2O8 — CID 6721149

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

(3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721149) has the molecular formula C24H33IN2O8 and a molecular weight of 604.44 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721149
• Molecular Formula: C24H33IN2O8
• Molecular Weight: 604.44 g/mol
• Exact Mass: 604.13
• IUPAC Name: (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COCC(=O)N(CC1CC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C24H33IN2O8/c1-33-13-21(30)27(11-14-3-4-14)18-9-16(24(32)26-5-6-28)10-19(22(18)31)35-23-17(25)7-15(12-29)8-20(23)34-2/h7-8,10,14,18-19,22,28-29,31H,3-6,9,11-13H2,1-2H3,(H,26,32)/t18-,19+,22+/m1/s1
• InChIKey: GDTYGEKGXOLXNL-DXIQSLLYSA-N
• XLogP: 0.59
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.44
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721149) is (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)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-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COCC(=O)N(CC1CC1)[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-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is GDTYGEKGXOLXNL-DXIQSLLYSA-N. The full InChI is InChI=1S/C24H33IN2O8/c1-33-13-21(30)27(11-14-3-4-14)18-9-16(24(32)26-5-6-28)10-19(22(18)31)35-23-17(25)7-15(12-29)8-20(23)34-2/h7-8,10,14,18-19,22,28-29,31H,3-6,9,11-13H2,1-2H3,(H,26,32)/t18-,19+,22+/m1/s1.

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

(3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 604.44 g/mol, XLogP of 0.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).