(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

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

(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721470) has the molecular formula C28H35IN2O9 and a molecular weight of 670.50 g/mol. Its IUPAC name is (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721470
Molecular Formula	C28H35IN2O9
Molecular Weight	670.50 g/mol
Exact Mass	670.14
IUPAC Name	(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)CCCC(C)=O)[C@@H]1O
InChI	InChI=1S/C28H35IN2O9/c1-17(34)4-3-5-25(35)31(14-18-6-9-39-16-18)22-12-20(28(37)30-7-8-32)13-23(26(22)36)40-27-21(29)10-19(15-33)11-24(27)38-2/h6,9-11,13,16,22-23,26,32-33,36H,3-5,7-8,12,14-15H2,1-2H3,(H,30,37)/t22-,23+,26+/m1/s1
InChIKey	WEFVVVHGYKKVFN-UMFSSWHCSA-N
XLogP	2.09
TPSA	158.77 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.50
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721470) is (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)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-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)CCCC(C)=O)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is WEFVVVHGYKKVFN-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H35IN2O9/c1-17(34)4-3-5-25(35)31(14-18-6-9-39-16-18)22-12-20(28(37)30-7-8-32)13-23(26(22)36)40-27-21(29)10-19(15-33)11-24(27)38-2/h6,9-11,13,16,22-23,26,32-33,36H,3-5,7-8,12,14-15H2,1-2H3,(H,30,37)/t22-,23+,26+/m1/s1.

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

(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 670.50 g/mol, XLogP of 2.09, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).