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

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721536) has the molecular formula C29H36FIN2O7 and a molecular weight of 670.52 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721536
Molecular Formula	C29H36FIN2O7
Molecular Weight	670.52 g/mol
Exact Mass	670.16
IUPAC Name	(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	CCCCC(=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/C29H36FIN2O7/c1-3-4-5-26(36)33(16-18-6-8-21(30)9-7-18)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-19(17-35)13-25(28)39-2/h6-9,12-13,15,23-24,27,34-35,37H,3-5,10-11,14,16-17H2,1-2H3,(H,32,38)/t23-,24+,27+/m1/s1
InChIKey	NDAHTOPLRIAZGU-DXBVXKBHSA-N
XLogP	3.07
TPSA	128.56 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721536) is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-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-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCC(=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-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is NDAHTOPLRIAZGU-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H36FIN2O7/c1-3-4-5-26(36)33(16-18-6-8-21(30)9-7-18)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-19(17-35)13-25(28)39-2/h6-9,12-13,15,23-24,27,34-35,37H,3-5,10-11,14,16-17H2,1-2H3,(H,32,38)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 670.52 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pentanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).