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

C28H30FIN2O7 — CID 6719759

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

(3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719759) has the molecular formula C28H30FIN2O7 and a molecular weight of 652.46 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719759
• Molecular Formula: C28H30FIN2O7
• Molecular Weight: 652.46 g/mol
• Exact Mass: 652.11
• IUPAC Name: (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(F)cc2)C(=O)C2CC2)[C@@H]1O
• InChI: InChI=1S/C28H30FIN2O7/c1-38-24-11-17(15-34)10-21(30)26(24)39-23-13-19(27(36)31-8-9-33)12-22(25(23)35)32(28(37)18-4-5-18)14-16-2-6-20(29)7-3-16/h2-3,6-7,10-11,13,15,18,22-23,25,33,35H,4-5,8-9,12,14H2,1H3,(H,31,36)/t22-,23+,25+/m1/s1
• InChIKey: FKINMDSZFXRFAC-CUYJMHBOSA-N
• XLogP: 2.61
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.46
LogP ≤ 5	2.61
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'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719759) is (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(F)cc2)C(=O)C2CC2)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is FKINMDSZFXRFAC-CUYJMHBOSA-N. The full InChI is InChI=1S/C28H30FIN2O7/c1-38-24-11-17(15-34)10-21(30)26(24)39-23-13-19(27(36)31-8-9-33)12-22(25(23)35)32(28(37)18-4-5-18)14-16-2-6-20(29)7-3-16/h2-3,6-7,10-11,13,15,18,22-23,25,33,35H,4-5,8-9,12,14H2,1H3,(H,31,36)/t22-,23+,25+/m1/s1.

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

(3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 652.46 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).