(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

C23H22IN3O5 — CID 68834195

IUPAC(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
SMILESN#Cc1ccc(I)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H22IN3O5/c24-19-8-3-15(13-25)11-20(19)32-14-18(12-21(28)29)26-22(30)16-4-6-17(7-5-16)23(31)27-9-1-2-10-27/h3-8,11,18H,1-2,9-10,12,14H2,(H,26,30)(H,28,29)/t18-/m1/s1
InChIKeyMWKYFQJMBWXCNO-GOSISDBHSA-N
MW547.35 g/mol
LogP3.05
Rot. Bonds8

About (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (PubChem CID 68834195) has the molecular formula C23H22IN3O5 and a molecular weight of 547.35 g/mol. Its IUPAC name is (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
PubChem CID68834195
Molecular FormulaC23H22IN3O5
Molecular Weight547.35 g/mol
Exact Mass547.06
IUPAC Name(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
SMILESN#Cc1ccc(I)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H22IN3O5/c24-19-8-3-15(13-25)11-20(19)32-14-18(12-21(28)29)26-22(30)16-4-6-17(7-5-16)23(31)27-9-1-2-10-27/h3-8,11,18H,1-2,9-10,12,14H2,(H,26,30)(H,28,29)/t18-/m1/s1
InChIKeyMWKYFQJMBWXCNO-GOSISDBHSA-N
XLogP3.05
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)benzonitrile
CID 7964092
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59749371
4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
CID 109049196
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32627711
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate
CID 68832101
4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
CID 90805072
N-(2-cyanophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044383
methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
CID 25140798
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The IUPAC name of (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (CID 68834195) is (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is N#Cc1ccc(I)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
The InChIKey is MWKYFQJMBWXCNO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22IN3O5/c24-19-8-3-15(13-25)11-20(19)32-14-18(12-21(28)29)26-22(30)16-4-6-17(7-5-16)23(31)27-9-1-2-10-27/h3-8,11,18H,1-2,9-10,12,14H2,(H,26,30)(H,28,29)/t18-/m1/s1.
What are the key properties of (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?
(3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid has a molecular weight of 547.35 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-cyano-2-iodophenoxy)-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 68834195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).