(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

About (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719985) has the molecular formula C28H32FIN2O7 and a molecular weight of 654.47 g/mol. Its IUPAC name is (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID	6719985
Molecular Formula	C28H32FIN2O7
Molecular Weight	654.47 g/mol
Exact Mass	654.12
IUPAC Name	(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILES	CCC(=O)N(CCc1cccc(F)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChI	InChI=1S/C28H32FIN2O7/c1-3-25(35)32(9-7-17-5-4-6-20(29)11-17)22-14-19(28(37)31-8-10-33)15-23(26(22)36)39-27-21(30)12-18(16-34)13-24(27)38-2/h4-6,11-13,15-16,22-23,26,33,36H,3,7-10,14H2,1-2H3,(H,31,37)/t22-,23+,26+/m1/s1
InChIKey	NASZHDXWWNDQII-UMFSSWHCSA-N
XLogP	2.65
TPSA	125.40 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', '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-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719985) is (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCC(=O)N(CCc1cccc(F)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is NASZHDXWWNDQII-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H32FIN2O7/c1-3-25(35)32(9-7-17-5-4-6-20(29)11-17)22-14-19(28(37)31-8-10-33)15-23(26(22)36)39-27-21(30)12-18(16-34)13-24(27)38-2/h4-6,11-13,15-16,22-23,26,33,36H,3,7-10,14H2,1-2H3,(H,31,37)/t22-,23+,26+/m1/s1.

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

(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 654.47 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).