(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide (PubChem CID 6717661) has the molecular formula C25H35IN2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide
PubChem CID	6717661
Molecular Formula	C25H35IN2O6
Molecular Weight	586.47 g/mol
Exact Mass	586.15
IUPAC Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide
SMILES	CCCCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChI	InChI=1S/C25H35IN2O6/c1-2-3-10-23(30)28(16-18-7-6-13-33-18)20-14-17(25(32)27-11-12-29)15-22(24(20)31)34-21-9-5-4-8-19(21)26/h4-5,8-9,15,18,20,22,24,29,31H,2-3,6-7,10-14,16H2,1H3,(H,27,32)/t18-,20-,22+,24+/m1/s1
InChIKey	KCGCNYUYYYLROD-NROSNUSPSA-N
XLogP	2.40
TPSA	108.33 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide (CID 6717661) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide is CCCCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide?

The InChIKey is KCGCNYUYYYLROD-NROSNUSPSA-N. The full InChI is InChI=1S/C25H35IN2O6/c1-2-3-10-23(30)28(16-18-7-6-13-33-18)20-14-17(25(32)27-11-12-29)15-22(24(20)31)34-21-9-5-4-8-19(21)26/h4-5,8-9,15,18,20,22,24,29,31H,2-3,6-7,10-14,16H2,1H3,(H,27,32)/t18-,20-,22+,24+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide has a molecular weight of 586.47 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).