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

C39H51N5O4S — CID 121407045

IUPAC1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC1(C)CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C39H51N5O4S/c1-38(2,3)33-11-10-32(49-33)35(45)42-31(36(46)44-23-29(24-44)37(47)48)20-25-6-8-28(9-7-25)34-40-21-30(22-41-34)43-18-14-27(15-19-43)26-12-16-39(4,5)17-13-26/h6-11,21-22,26-27,29,31H,12-20,23-24H2,1-5H3,(H,42,45)(H,47,48)/t31-/m0/s1
InChIKeyNTQGZUXYQPZNBT-HKBQPEDESA-N
MW685.94 g/mol
LogP6.82
Rot. Bonds9

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121407045) has the molecular formula C39H51N5O4S and a molecular weight of 685.94 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID121407045
Molecular FormulaC39H51N5O4S
Molecular Weight685.94 g/mol
Exact Mass685.37
IUPAC Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC1(C)CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C39H51N5O4S/c1-38(2,3)33-11-10-32(49-33)35(45)42-31(36(46)44-23-29(24-44)37(47)48)20-25-6-8-28(9-7-25)34-40-21-30(22-41-34)43-18-14-27(15-19-43)26-12-16-39(4,5)17-13-26/h6-11,21-22,26-27,29,31H,12-20,23-24H2,1-5H3,(H,42,45)(H,47,48)/t31-/m0/s1
InChIKeyNTQGZUXYQPZNBT-HKBQPEDESA-N
XLogP6.82
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.94
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]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-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]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-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121407045) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]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-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]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-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC1(C)CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is NTQGZUXYQPZNBT-HKBQPEDESA-N. The full InChI is InChI=1S/C39H51N5O4S/c1-38(2,3)33-11-10-32(49-33)35(45)42-31(36(46)44-23-29(24-44)37(47)48)20-25-6-8-28(9-7-25)34-40-21-30(22-41-34)43-18-14-27(15-19-43)26-12-16-39(4,5)17-13-26/h6-11,21-22,26-27,29,31H,12-20,23-24H2,1-5H3,(H,42,45)(H,47,48)/t31-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 685.94 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121407045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).