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

C27H37IN2O7 — CID 6719244

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6719244) has the molecular formula C27H37IN2O7 and a molecular weight of 628.50 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6719244
• Molecular Formula: C27H37IN2O7
• Molecular Weight: 628.50 g/mol
• Exact Mass: 628.16
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(CCC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C27H37IN2O7/c1-5-6-7-24(33)30(10-8-17(2)3)21-14-19(27(35)29-9-11-31)15-22(25(21)34)37-26-20(28)12-18(16-32)13-23(26)36-4/h6-7,12-13,15-17,21-22,25,31,34H,5,8-11,14H2,1-4H3,(H,29,35)/t21-,22+,25+/m1/s1
• InChIKey: UXTBBNIGHQEODS-SLSDLSHTSA-N
• XLogP: 2.87
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	2.87
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide (CID 6719244) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide.

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

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

The InChIKey is UXTBBNIGHQEODS-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H37IN2O7/c1-5-6-7-24(33)30(10-8-17(2)3)21-14-19(27(35)29-9-11-31)15-22(25(21)34)37-26-20(28)12-18(16-32)13-23(26)36-4/h6-7,12-13,15-17,21-22,25,31,34H,5,8-11,14H2,1-4H3,(H,29,35)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 628.50 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).