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

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

(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721622) has the molecular formula C27H31Cl2IN2O7 and a molecular weight of 693.36 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721622
Molecular Formula	C27H31Cl2IN2O7
Molecular Weight	693.36 g/mol
Exact Mass	692.06
IUPAC Name	(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
InChI	InChI=1S/C27H31Cl2IN2O7/c1-3-24(35)32(13-15-4-5-18(28)19(29)8-15)21-11-17(27(37)31-6-7-33)12-22(25(21)36)39-26-20(30)9-16(14-34)10-23(26)38-2/h4-5,8-10,12,21-22,25,33-34,36H,3,6-7,11,13-14H2,1-2H3,(H,31,37)/t21-,22+,25+/m1/s1
InChIKey	LCMVEVOPGRKJHC-SLSDLSHTSA-N
XLogP	3.45
TPSA	128.56 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.36
LogP ≤ 5	3.45
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-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721622) is (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-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-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[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-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is LCMVEVOPGRKJHC-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H31Cl2IN2O7/c1-3-24(35)32(13-15-4-5-18(28)19(29)8-15)21-11-17(27(37)31-6-7-33)12-22(25(21)36)39-26-20(30)9-16(14-34)10-23(26)38-2/h4-5,8-10,12,21-22,25,33-34,36H,3,6-7,11,13-14H2,1-2H3,(H,31,37)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 693.36 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-propanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).