(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H32FIN2O7 — CID 6719754

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719754) has the molecular formula C29H32FIN2O7 and a molecular weight of 666.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719754
• Molecular Formula: C29H32FIN2O7
• Molecular Weight: 666.48 g/mol
• Exact Mass: 666.12
• IUPAC Name: (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(Cc1ccc(F)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H32FIN2O7/c1-3-4-5-26(36)33(16-18-6-8-21(30)9-7-18)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-19(17-35)13-25(28)39-2/h4-9,12-13,15,17,23-24,27,34,37H,3,10-11,14,16H2,1-2H3,(H,32,38)/t23-,24+,27+/m1/s1
• InChIKey: YBHYLXNRUYLRRV-DXBVXKBHSA-N
• XLogP: 3.16
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.48
LogP ≤ 5	3.16
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)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719754) is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCC=CC(=O)N(Cc1ccc(F)cc1)[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)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is YBHYLXNRUYLRRV-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H32FIN2O7/c1-3-4-5-26(36)33(16-18-6-8-21(30)9-7-18)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-19(17-35)13-25(28)39-2/h4-9,12-13,15,17,23-24,27,34,37H,3,10-11,14,16H2,1-2H3,(H,32,38)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 666.48 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).