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

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721058) has the molecular formula C27H41IN2O8 and a molecular weight of 648.54 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-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)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721058
Molecular Formula	C27H41IN2O8
Molecular Weight	648.54 g/mol
Exact Mass	648.19
IUPAC Name	(3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	CCCCCCN(C(=O)COCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
InChI	InChI=1S/C27H41IN2O8/c1-4-6-7-8-10-30(24(33)17-37-5-2)21-14-19(27(35)29-9-11-31)15-22(25(21)34)38-26-20(28)12-18(16-32)13-23(26)36-3/h12-13,15,21-22,25,31-32,34H,4-11,14,16-17H2,1-3H3,(H,29,35)/t21-,22+,25+/m1/s1
InChIKey	MYTVCAIVJNHZBJ-SLSDLSHTSA-N
XLogP	2.15
TPSA	137.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-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)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721058) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-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)-hexylamino]-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)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCCCN(C(=O)COCC)[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)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is MYTVCAIVJNHZBJ-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H41IN2O8/c1-4-6-7-8-10-30(24(33)17-37-5-2)21-14-19(27(35)29-9-11-31)15-22(25(21)34)38-26-20(28)12-18(16-32)13-23(26)36-3/h12-13,15,21-22,25,31-32,34H,4-11,14,16-17H2,1-3H3,(H,29,35)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 648.54 g/mol, XLogP of 2.15, 16 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)-hexylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).