1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid

C39H44N4O4S — CID 159004729

IUPAC1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1C1CCN(c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1
InChIInChI=1S/C39H44N4O4S/c1-25-7-5-6-8-32(25)27-15-17-42(18-16-27)31-21-40-36(41-22-31)28-11-9-26(10-12-28)19-29(37(45)43-23-30(24-43)38(46)47)20-33(44)34-13-14-35(48-34)39(2,3)4/h5-14,21-22,27,29-30H,15-20,23-24H2,1-4H3,(H,46,47)/t29-/m1/s1
InChIKeyJRTWJXWMQWJSSO-GDLZYMKVSA-N
MW664.87 g/mol
LogP7.17
Rot. Bonds10

About 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid

1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid (PubChem CID 159004729) has the molecular formula C39H44N4O4S and a molecular weight of 664.87 g/mol. Its IUPAC name is 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
PubChem CID159004729
Molecular FormulaC39H44N4O4S
Molecular Weight664.87 g/mol
Exact Mass664.31
IUPAC Name1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1C1CCN(c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1
InChIInChI=1S/C39H44N4O4S/c1-25-7-5-6-8-32(25)27-15-17-42(18-16-27)31-21-40-36(41-22-31)28-11-9-26(10-12-28)19-29(37(45)43-23-30(24-43)38(46)47)20-33(44)34-13-14-35(48-34)39(2,3)4/h5-14,21-22,27,29-30H,15-20,23-24H2,1-4H3,(H,46,47)/t29-/m1/s1
InChIKeyJRTWJXWMQWJSSO-GDLZYMKVSA-N
XLogP7.17
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid (CID 159004729) is 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid is Cc1ccccc1C1CCN(c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1.
What is the InChIKey of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The InChIKey is JRTWJXWMQWJSSO-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H44N4O4S/c1-25-7-5-6-8-32(25)27-15-17-42(18-16-27)31-21-40-36(41-22-31)28-11-9-26(10-12-28)19-29(37(45)43-23-30(24-43)38(46)47)20-33(44)34-13-14-35(48-34)39(2,3)4/h5-14,21-22,27,29-30H,15-20,23-24H2,1-4H3,(H,46,47)/t29-/m1/s1.
What are the key properties of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid has a molecular weight of 664.87 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159004729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).