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

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721538) has the molecular formula C28H34FIN2O8 and a molecular weight of 672.49 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]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-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721538
Molecular Formula	C28H34FIN2O8
Molecular Weight	672.49 g/mol
Exact Mass	672.13
IUPAC Name	(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	CCOCC(=O)N(Cc1ccc(F)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
InChI	InChI=1S/C28H34FIN2O8/c1-3-39-16-25(35)32(14-17-4-6-20(29)7-5-17)22-12-19(28(37)31-8-9-33)13-23(26(22)36)40-27-21(30)10-18(15-34)11-24(27)38-2/h4-7,10-11,13,22-23,26,33-34,36H,3,8-9,12,14-16H2,1-2H3,(H,31,37)/t22-,23+,26+/m1/s1
InChIKey	DQYOUEPFIZVRHM-UMFSSWHCSA-N
XLogP	1.91
TPSA	137.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]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-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721538) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]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-ethoxyacetyl)-[(4-fluorophenyl)methyl]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-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCOCC(=O)N(Cc1ccc(F)cc1)[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-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is DQYOUEPFIZVRHM-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H34FIN2O8/c1-3-39-16-25(35)32(14-17-4-6-20(29)7-5-17)22-12-19(28(37)31-8-9-33)13-23(26(22)36)40-27-21(30)10-18(15-34)11-24(27)38-2/h4-7,10-11,13,22-23,26,33-34,36H,3,8-9,12,14-16H2,1-2H3,(H,31,37)/t22-,23+,26+/m1/s1.

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 672.49 g/mol, XLogP of 1.91, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).