(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide

C24H35IN2O3 — CID 59346840

IUPAC(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESC[C@H](O)[C@H]1[C@@H](C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(Cc2cccc(I)c2)C[C@@H]1O
InChIInChI=1S/C24H35IN2O3/c1-13-18-9-16(24(18,3)4)10-19(13)26-23(30)22-21(14(2)28)20(29)12-27(22)11-15-6-5-7-17(25)8-15/h5-8,13-14,16,18-22,28-29H,9-12H2,1-4H3,(H,26,30)/t13-,14-,16+,18-,19?,20-,21+,22-/m0/s1
InChIKeyKZMXMDZLNGHPLD-WVDFBOHQSA-N
MW526.46 g/mol
LogP3.02
Rot. Bonds5

About (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide

(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (PubChem CID 59346840) has the molecular formula C24H35IN2O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
PubChem CID59346840
Molecular FormulaC24H35IN2O3
Molecular Weight526.46 g/mol
Exact Mass526.17
IUPAC Name(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESC[C@H](O)[C@H]1[C@@H](C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(Cc2cccc(I)c2)C[C@@H]1O
InChIInChI=1S/C24H35IN2O3/c1-13-18-9-16(24(18,3)4)10-19(13)26-23(30)22-21(14(2)28)20(29)12-27(22)11-15-6-5-7-17(25)8-15/h5-8,13-14,16,18-22,28-29H,9-12H2,1-4H3,(H,26,30)/t13-,14-,16+,18-,19?,20-,21+,22-/m0/s1
InChIKeyKZMXMDZLNGHPLD-WVDFBOHQSA-N
XLogP3.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (CID 59346840) is (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is C[C@H](O)[C@H]1[C@@H](C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(Cc2cccc(I)c2)C[C@@H]1O.
What is the InChIKey of (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The InChIKey is KZMXMDZLNGHPLD-WVDFBOHQSA-N. The full InChI is InChI=1S/C24H35IN2O3/c1-13-18-9-16(24(18,3)4)10-19(13)26-23(30)22-21(14(2)28)20(29)12-27(22)11-15-6-5-7-17(25)8-15/h5-8,13-14,16,18-22,28-29H,9-12H2,1-4H3,(H,26,30)/t13-,14-,16+,18-,19?,20-,21+,22-/m0/s1.
What are the key properties of (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
(2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide has a molecular weight of 526.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-1-[(3-iodophenyl)methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).