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

C39H37FN4O4S — CID 121406552

IUPAC1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCc1ccc(-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/C39H37FN4O4S/c1-23-5-9-25(10-6-23)27-13-14-30(31(40)18-27)28-19-41-35(42-20-28)26-11-7-24(8-12-26)17-32(37(46)44-21-29(22-44)38(47)48)43-36(45)33-15-16-34(49-33)39(2,3)4/h5-16,18-20,29,32H,17,21-22H2,1-4H3,(H,43,45)(H,47,48)/t32-/m0/s1
InChIKeyLYWXHCWGSNNCHK-YTTGMZPUSA-N
MW676.81 g/mol
LogP7.17
Rot. Bonds9

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406552) has the molecular formula C39H37FN4O4S and a molecular weight of 676.81 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID121406552
Molecular FormulaC39H37FN4O4S
Molecular Weight676.81 g/mol
Exact Mass676.25
IUPAC Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCc1ccc(-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/C39H37FN4O4S/c1-23-5-9-25(10-6-23)27-13-14-30(31(40)18-27)28-19-41-35(42-20-28)26-11-7-24(8-12-26)17-32(37(46)44-21-29(22-44)38(47)48)43-36(45)33-15-16-34(49-33)39(2,3)4/h5-16,18-20,29,32H,17,21-22H2,1-4H3,(H,43,45)(H,47,48)/t32-/m0/s1
InChIKeyLYWXHCWGSNNCHK-YTTGMZPUSA-N
XLogP7.17
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406552) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is Cc1ccc(-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)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is LYWXHCWGSNNCHK-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H37FN4O4S/c1-23-5-9-25(10-6-23)27-13-14-30(31(40)18-27)28-19-41-35(42-20-28)26-11-7-24(8-12-26)17-32(37(46)44-21-29(22-44)38(47)48)43-36(45)33-15-16-34(49-33)39(2,3)4/h5-16,18-20,29,32H,17,21-22H2,1-4H3,(H,43,45)(H,47,48)/t32-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 676.81 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).