(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C44H53N3O5 — CID 159732169

IUPAC(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)CC)cc4)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C44H53N3O5/c1-5-7-8-9-10-26-52-38-23-19-32(20-24-38)36-29-45-41(46-30-36)34-15-13-31(14-16-34)27-35(42(49)47-25-11-12-39(47)43(50)51)28-40(48)33-17-21-37(22-18-33)44(3,4)6-2/h13-24,29-30,35,39H,5-12,25-28H2,1-4H3,(H,50,51)/t35-,39+/m1/s1
InChIKeyNBJBZBVMZNTFAI-RIEGYYRVSA-N
MW703.92 g/mol
LogP9.35
Rot. Bonds18

About (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159732169) has the molecular formula C44H53N3O5 and a molecular weight of 703.92 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID159732169
Molecular FormulaC44H53N3O5
Molecular Weight703.92 g/mol
Exact Mass703.40
IUPAC Name(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)CC)cc4)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C44H53N3O5/c1-5-7-8-9-10-26-52-38-23-19-32(20-24-38)36-29-45-41(46-30-36)34-15-13-31(14-16-34)27-35(42(49)47-25-11-12-39(47)43(50)51)28-40(48)33-17-21-37(22-18-33)44(3,4)6-2/h13-24,29-30,35,39H,5-12,25-28H2,1-4H3,(H,50,51)/t35-,39+/m1/s1
InChIKeyNBJBZBVMZNTFAI-RIEGYYRVSA-N
XLogP9.35
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.92
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 161054939
(2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 147989993
1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 144758522
(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
CID 148861386
(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 149478606
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
CID 148598005
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
CID 152868963
2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 158871391
4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 144758545
(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid
CID 160808713
(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione
CID 147554820
(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 158084019

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 159732169) is (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)CC)cc4)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NBJBZBVMZNTFAI-RIEGYYRVSA-N. The full InChI is InChI=1S/C44H53N3O5/c1-5-7-8-9-10-26-52-38-23-19-32(20-24-38)36-29-45-41(46-30-36)34-15-13-31(14-16-34)27-35(42(49)47-25-11-12-39(47)43(50)51)28-40(48)33-17-21-37(22-18-33)44(3,4)6-2/h13-24,29-30,35,39H,5-12,25-28H2,1-4H3,(H,50,51)/t35-,39+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 703.92 g/mol, XLogP of 9.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159732169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).