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

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721049) has the molecular formula C26H37IN2O8 and a molecular weight of 632.49 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
PubChem CID	6721049
Molecular Formula	C26H37IN2O8
Molecular Weight	632.49 g/mol
Exact Mass	632.16
IUPAC Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
SMILES	CCC(=O)C(=O)N(CCC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
InChI	InChI=1S/C26H37IN2O8/c1-5-20(32)26(35)29(8-6-15(2)3)19-12-17(25(34)28-7-9-30)13-21(23(19)33)37-24-18(27)10-16(14-31)11-22(24)36-4/h10-11,13,15,19,21,23,30-31,33H,5-9,12,14H2,1-4H3,(H,28,34)/t19-,21+,23+/m1/s1
InChIKey	SAAPEWVHBPKTAG-NWSQWKLXSA-N
XLogP	1.56
TPSA	145.63 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.49
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (CID 6721049) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is CCC(=O)C(=O)N(CCC(C)C)[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)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is SAAPEWVHBPKTAG-NWSQWKLXSA-N. The full InChI is InChI=1S/C26H37IN2O8/c1-5-20(32)26(35)29(8-6-15(2)3)19-12-17(25(34)28-7-9-30)13-21(23(19)33)37-24-18(27)10-16(14-31)11-22(24)36-4/h10-11,13,15,19,21,23,30-31,33H,5-9,12,14H2,1-4H3,(H,28,34)/t19-,21+,23+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 632.49 g/mol, XLogP of 1.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).