1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C42H43FN4O4S — CID 121398978

IUPAC1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1
InChIKeyJVIFCROQZSTIFR-DHUJRADRSA-N
MW718.90 g/mol
LogP8.20
Rot. Bonds12

About 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121398978) has the molecular formula C42H43FN4O4S and a molecular weight of 718.90 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID121398978
Molecular FormulaC42H43FN4O4S
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1
InChIKeyJVIFCROQZSTIFR-DHUJRADRSA-N
XLogP8.20
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

CID 70096667
CID 70096667
CID 89633563
CID 89633563
CID 117748901
CID 117748901
CID 117748985
CID 117748985
CID 117749046
CID 117749046
CID 117749173
CID 117749173
CID 117749248
CID 117749248
CID 117749284
CID 117749284
CID 118894834
CID 118894834
CID 118894836
CID 118894836
CID 118894860
CID 118894860
CID 118894881
CID 118894881

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 121398978) is 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1.
What is the InChIKey of 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is JVIFCROQZSTIFR-DHUJRADRSA-N. The full InChI is InChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 718.90 g/mol, XLogP of 8.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121398978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).