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

C42H43FN4O5S — CID 121407037

IUPAC1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc(-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/C42H43FN4O5S/c1-5-6-19-52-32-14-11-27(12-15-32)29-13-16-33(34(43)21-29)30-22-44-38(45-23-30)28-9-7-26(8-10-28)20-35(40(49)47-24-31(25-47)41(50)51)46-39(48)36-17-18-37(53-36)42(2,3)4/h7-18,21-23,31,35H,5-6,19-20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1
InChIKeyPTBMRFOHMWVDQP-DHUJRADRSA-N
MW734.89 g/mol
LogP8.04
Rot. Bonds13

About 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121407037) has the molecular formula C42H43FN4O5S and a molecular weight of 734.89 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID121407037
Molecular FormulaC42H43FN4O5S
Molecular Weight734.89 g/mol
Exact Mass734.29
IUPAC Name1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc(-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/C42H43FN4O5S/c1-5-6-19-52-32-14-11-27(12-15-32)29-13-16-33(34(43)21-29)30-22-44-38(45-23-30)28-9-7-26(8-10-28)20-35(40(49)47-24-31(25-47)41(50)51)46-39(48)36-17-18-37(53-36)42(2,3)4/h7-18,21-23,31,35H,5-6,19-20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1
InChIKeyPTBMRFOHMWVDQP-DHUJRADRSA-N
XLogP8.04
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 121407037) is 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CCCCOc1ccc(-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is PTBMRFOHMWVDQP-DHUJRADRSA-N. The full InChI is InChI=1S/C42H43FN4O5S/c1-5-6-19-52-32-14-11-27(12-15-32)29-13-16-33(34(43)21-29)30-22-44-38(45-23-30)28-9-7-26(8-10-28)20-35(40(49)47-24-31(25-47)41(50)51)46-39(48)36-17-18-37(53-36)42(2,3)4/h7-18,21-23,31,35H,5-6,19-20,24-25H2,1-4H3,(H,46,48)(H,50,51)/t35-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-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-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 734.89 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[5-[4-(4-butoxyphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121407037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).