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

C27H33IN2O7 — CID 6721472

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

(3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721472) has the molecular formula C27H33IN2O7 and a molecular weight of 624.47 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721472
• Molecular Formula: C27H33IN2O7
• Molecular Weight: 624.47 g/mol
• Exact Mass: 624.13
• IUPAC Name: (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCC(=O)N(Cc1ccccc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C27H33IN2O7/c1-3-24(33)30(15-17-7-5-4-6-8-17)21-13-19(27(35)29-9-10-31)14-22(25(21)34)37-26-20(28)11-18(16-32)12-23(26)36-2/h4-8,11-12,14,21-22,25,31-32,34H,3,9-10,13,15-16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1
• InChIKey: IFHKLYAAHMEGQZ-SLSDLSHTSA-N
• XLogP: 2.15
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721472) is (3S,4S,5R)-5-[benzyl(propanoyl)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-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCC(=O)N(Cc1ccccc1)[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-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is IFHKLYAAHMEGQZ-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H33IN2O7/c1-3-24(33)30(15-17-7-5-4-6-8-17)21-13-19(27(35)29-9-10-31)14-22(25(21)34)37-26-20(28)11-18(16-32)12-23(26)36-2/h4-8,11-12,14,21-22,25,31-32,34H,3,9-10,13,15-16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 624.47 g/mol, XLogP of 2.15, 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-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).