1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C116H128N12O12S3 — CID 158915004

IUPAC1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C6CC6)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(CC)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C39H42N4O4S.C39H44N4O4S.C38H42N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-40-36(41-21-31)30-9-5-25(6-10-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)29-15-16-29;1-4-25-5-9-27(10-6-25)28-13-15-29(16-14-28)31-20-40-36(41-21-31)30-11-7-26(8-12-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)24(2)3;1-3-24-5-9-26(10-6-24)27-13-15-28(16-14-27)30-20-39-35(40-21-30)29-11-7-25(8-12-29)19-33(37(44)42-22-31(23-42)38(45)46)41-36(43)34-18-17-32(4-2)47-34/h5-6,9-14,17-18,20-21,24,26,29,32-33H,2-4,7-8,15-16,19,22-23H2,1H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24-25,27,32-33H,4-6,9-10,19,22-23H2,1-3H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24,26,31,33H,3-6,9-10,19,22-23H2,1-2H3,(H,41,43)(H,45,46)/t24?,26?,33-;25?,27?,33-;24?,26?,33-/m000/s1
InChIKeyJHCVGOIZDQCJEK-FQNLLTKFSA-N
MW1978.57 g/mol
LogP21.88
Rot. Bonds33

About 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 158915004) has the molecular formula C116H128N12O12S3 and a molecular weight of 1978.57 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID158915004
Molecular FormulaC116H128N12O12S3
Molecular Weight1978.57 g/mol
Exact Mass1976.89
IUPAC Name1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C6CC6)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(CC)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C39H42N4O4S.C39H44N4O4S.C38H42N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-40-36(41-21-31)30-9-5-25(6-10-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)29-15-16-29;1-4-25-5-9-27(10-6-25)28-13-15-29(16-14-28)31-20-40-36(41-21-31)30-11-7-26(8-12-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)24(2)3;1-3-24-5-9-26(10-6-24)27-13-15-28(16-14-27)30-20-39-35(40-21-30)29-11-7-25(8-12-29)19-33(37(44)42-22-31(23-42)38(45)46)41-36(43)34-18-17-32(4-2)47-34/h5-6,9-14,17-18,20-21,24,26,29,32-33H,2-4,7-8,15-16,19,22-23H2,1H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24-25,27,32-33H,4-6,9-10,19,22-23H2,1-3H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24,26,31,33H,3-6,9-10,19,22-23H2,1-2H3,(H,41,43)(H,45,46)/t24?,26?,33-;25?,27?,33-;24?,26?,33-/m000/s1
InChIKeyJHCVGOIZDQCJEK-FQNLLTKFSA-N
XLogP21.88
TPSA337.47 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.57
LogP ≤ 521.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 158915004) is 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C6CC6)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.CCc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(CC)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is JHCVGOIZDQCJEK-FQNLLTKFSA-N. The full InChI is InChI=1S/C39H42N4O4S.C39H44N4O4S.C38H42N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-40-36(41-21-31)30-9-5-25(6-10-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)29-15-16-29;1-4-25-5-9-27(10-6-25)28-13-15-29(16-14-28)31-20-40-36(41-21-31)30-11-7-26(8-12-30)19-33(38(45)43-22-32(23-43)39(46)47)42-37(44)35-18-17-34(48-35)24(2)3;1-3-24-5-9-26(10-6-24)27-13-15-28(16-14-27)30-20-39-35(40-21-30)29-11-7-25(8-12-29)19-33(37(44)42-22-31(23-42)38(45)46)41-36(43)34-18-17-32(4-2)47-34/h5-6,9-14,17-18,20-21,24,26,29,32-33H,2-4,7-8,15-16,19,22-23H2,1H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24-25,27,32-33H,4-6,9-10,19,22-23H2,1-3H3,(H,42,44)(H,46,47);7-8,11-18,20-21,24,26,31,33H,3-6,9-10,19,22-23H2,1-2H3,(H,41,43)(H,45,46)/t24?,26?,33-;25?,27?,33-;24?,26?,33-/m000/s1.
What are the key properties of 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 1978.57 g/mol, XLogP of 21.88, 33 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-cyclopropylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 158915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).