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

C36H46FIN2O8 — CID 6719734

IUPAC(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccccc2F)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O
InChIInChI=1S/C36H46FIN2O8/c1-21(2)26-10-9-22(3)13-30(26)47-20-33(43)40(18-24-7-5-6-8-27(24)37)29-16-25(36(45)39-11-12-41)17-31(34(29)44)48-35-28(38)14-23(19-42)15-32(35)46-4/h5-8,14-15,17,19,21-22,26,29-31,34,41,44H,9-13,16,18,20H2,1-4H3,(H,39,45)/t22-,26+,29+,30-,31-,34-/m0/s1
InChIKeyKERMZTOWULGOTK-ZQDMDUTHSA-N
MW780.67 g/mol
LogP4.67
Rot. Bonds14

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

(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719734) has the molecular formula C36H46FIN2O8 and a molecular weight of 780.67 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID6719734
Molecular FormulaC36H46FIN2O8
Molecular Weight780.67 g/mol
Exact Mass780.23
IUPAC Name(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccccc2F)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O
InChIInChI=1S/C36H46FIN2O8/c1-21(2)26-10-9-22(3)13-30(26)47-20-33(43)40(18-24-7-5-6-8-27(24)37)29-16-25(36(45)39-11-12-41)17-31(34(29)44)48-35-28(38)14-23(19-42)15-32(35)46-4/h5-8,14-15,17,19,21-22,26,29-31,34,41,44H,9-13,16,18,20H2,1-4H3,(H,39,45)/t22-,26+,29+,30-,31-,34-/m0/s1
InChIKeyKERMZTOWULGOTK-ZQDMDUTHSA-N
XLogP4.67
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.67
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide with MolForge

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Related Compounds

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
CID 6719224
5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4607697
5-[butanoyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4984830
(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721491
5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 3631290
5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4174033
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
CID 6718186
N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 4131289
(3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719687
(3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719752
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
CID 6717676
5-[butanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 3626744

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719734) is (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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(Cc2ccccc2F)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The InChIKey is KERMZTOWULGOTK-ZQDMDUTHSA-N. The full InChI is InChI=1S/C36H46FIN2O8/c1-21(2)26-10-9-22(3)13-30(26)47-20-33(43)40(18-24-7-5-6-8-27(24)37)29-16-25(36(45)39-11-12-41)17-31(34(29)44)48-35-28(38)14-23(19-42)15-32(35)46-4/h5-8,14-15,17,19,21-22,26,29-31,34,41,44H,9-13,16,18,20H2,1-4H3,(H,39,45)/t22-,26+,29+,30-,31-,34-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 780.67 g/mol, XLogP of 4.67, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).