(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

C255H259F3N24O27S8 — CID 158553451

IUPAC(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc5ccccc5c4)cn3)cc2)C(=O)O)s1.CC(C)Cc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.Cc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)cc2)cc1
InChIInChI=1S/C35H33N3O3S.C34H39N3O4S.C32H29N3O3S.C32H35N3O3S.C31H31N3O4S.C31H33N3O4S.C31H33N3O3S.C29H26F3N3O3S/c1-22-5-9-24(10-6-22)25-13-15-26(16-14-25)28-20-36-32(37-21-28)27-11-7-23(8-12-27)19-29(34(40)41)38-33(39)30-17-18-31(42-30)35(2,3)4;1-5-6-7-8-19-41-27-15-13-24(14-16-27)26-21-35-31(36-22-26)25-11-9-23(10-12-25)20-28(33(39)40)37-32(38)29-17-18-30(42-29)34(2,3)4;1-32(2,3)28-15-14-27(39-28)30(36)35-26(31(37)38)16-20-8-10-22(11-9-20)29-33-18-25(19-34-29)24-13-12-21-6-4-5-7-23(21)17-24;1-20(2)16-21-6-10-23(11-7-21)25-18-33-29(34-19-25)24-12-8-22(9-13-24)17-26(31(37)38)35-30(36)27-14-15-28(39-27)32(3,4)5;1-31(2,3)27-15-14-26(39-27)29(35)34-25(30(36)37)16-19-4-6-21(7-5-19)28-32-17-22(18-33-28)20-8-10-23(11-9-20)38-24-12-13-24;1-19(2)38-24-12-10-21(11-13-24)23-17-32-28(33-18-23)22-8-6-20(7-9-22)16-25(30(36)37)34-29(35)26-14-15-27(39-26)31(3,4)5;1-19(2)21-10-12-22(13-11-21)24-17-32-28(33-18-24)23-8-6-20(7-9-23)16-25(30(36)37)34-29(35)26-14-15-27(38-26)31(3,4)5;1-28(2,3)24-13-12-23(39-24)26(36)35-22(27(37)38)14-17-4-6-19(7-5-17)25-33-15-20(16-34-25)18-8-10-21(11-9-18)29(30,31)32/h5-18,20-21,29H,19H2,1-4H3,(H,38,39)(H,40,41);9-18,21-22,28H,5-8,19-20H2,1-4H3,(H,37,38)(H,39,40);4-15,17-19,26H,16H2,1-3H3,(H,35,36)(H,37,38);6-15,18-20,26H,16-17H2,1-5H3,(H,35,36)(H,37,38);4-11,14-15,17-18,24-25H,12-13,16H2,1-3H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);4-13,15-16,22H,14H2,1-3H3,(H,35,36)(H,37,38)/t29-;28-;2*26-;3*25-;22-/m00000000/s1
InChIKeyHPZOKULRTHTCGM-MTJQNXNDSA-N
MW4405.55 g/mol
LogP54.52
Rot. Bonds70

About (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 158553451) has the molecular formula C255H259F3N24O27S8 and a molecular weight of 4405.55 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
PubChem CID158553451
Molecular FormulaC255H259F3N24O27S8
Molecular Weight4405.55 g/mol
Exact Mass4401.73
IUPAC Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc5ccccc5c4)cn3)cc2)C(=O)O)s1.CC(C)Cc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.Cc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)cc2)cc1
InChIInChI=1S/C35H33N3O3S.C34H39N3O4S.C32H29N3O3S.C32H35N3O3S.C31H31N3O4S.C31H33N3O4S.C31H33N3O3S.C29H26F3N3O3S/c1-22-5-9-24(10-6-22)25-13-15-26(16-14-25)28-20-36-32(37-21-28)27-11-7-23(8-12-27)19-29(34(40)41)38-33(39)30-17-18-31(42-30)35(2,3)4;1-5-6-7-8-19-41-27-15-13-24(14-16-27)26-21-35-31(36-22-26)25-11-9-23(10-12-25)20-28(33(39)40)37-32(38)29-17-18-30(42-29)34(2,3)4;1-32(2,3)28-15-14-27(39-28)30(36)35-26(31(37)38)16-20-8-10-22(11-9-20)29-33-18-25(19-34-29)24-13-12-21-6-4-5-7-23(21)17-24;1-20(2)16-21-6-10-23(11-7-21)25-18-33-29(34-19-25)24-12-8-22(9-13-24)17-26(31(37)38)35-30(36)27-14-15-28(39-27)32(3,4)5;1-31(2,3)27-15-14-26(39-27)29(35)34-25(30(36)37)16-19-4-6-21(7-5-19)28-32-17-22(18-33-28)20-8-10-23(11-9-20)38-24-12-13-24;1-19(2)38-24-12-10-21(11-13-24)23-17-32-28(33-18-23)22-8-6-20(7-9-22)16-25(30(36)37)34-29(35)26-14-15-27(39-26)31(3,4)5;1-19(2)21-10-12-22(13-11-21)24-17-32-28(33-18-24)23-8-6-20(7-9-23)16-25(30(36)37)34-29(35)26-14-15-27(38-26)31(3,4)5;1-28(2,3)24-13-12-23(39-24)26(36)35-22(27(37)38)14-17-4-6-19(7-5-17)25-33-15-20(16-34-25)18-8-10-21(11-9-18)29(30,31)32/h5-18,20-21,29H,19H2,1-4H3,(H,38,39)(H,40,41);9-18,21-22,28H,5-8,19-20H2,1-4H3,(H,37,38)(H,39,40);4-15,17-19,26H,16H2,1-3H3,(H,35,36)(H,37,38);6-15,18-20,26H,16-17H2,1-5H3,(H,35,36)(H,37,38);4-11,14-15,17-18,24-25H,12-13,16H2,1-3H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);4-13,15-16,22H,14H2,1-3H3,(H,35,36)(H,37,38)/t29-;28-;2*26-;3*25-;22-/m00000000/s1
InChIKeyHPZOKULRTHTCGM-MTJQNXNDSA-N
XLogP54.52
TPSA765.13 Ų
H-Bond Donors16
H-Bond Acceptors43
Rotatable Bonds70
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004405.55
LogP ≤ 554.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1043

Analyze (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (CID 158553451) is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)O)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc5ccccc5c4)cn3)cc2)C(=O)O)s1.CC(C)Cc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CC(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.Cc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)cc2)cc1.
What is the InChIKey of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The InChIKey is HPZOKULRTHTCGM-MTJQNXNDSA-N. The full InChI is InChI=1S/C35H33N3O3S.C34H39N3O4S.C32H29N3O3S.C32H35N3O3S.C31H31N3O4S.C31H33N3O4S.C31H33N3O3S.C29H26F3N3O3S/c1-22-5-9-24(10-6-22)25-13-15-26(16-14-25)28-20-36-32(37-21-28)27-11-7-23(8-12-27)19-29(34(40)41)38-33(39)30-17-18-31(42-30)35(2,3)4;1-5-6-7-8-19-41-27-15-13-24(14-16-27)26-21-35-31(36-22-26)25-11-9-23(10-12-25)20-28(33(39)40)37-32(38)29-17-18-30(42-29)34(2,3)4;1-32(2,3)28-15-14-27(39-28)30(36)35-26(31(37)38)16-20-8-10-22(11-9-20)29-33-18-25(19-34-29)24-13-12-21-6-4-5-7-23(21)17-24;1-20(2)16-21-6-10-23(11-7-21)25-18-33-29(34-19-25)24-12-8-22(9-13-24)17-26(31(37)38)35-30(36)27-14-15-28(39-27)32(3,4)5;1-31(2,3)27-15-14-26(39-27)29(35)34-25(30(36)37)16-19-4-6-21(7-5-19)28-32-17-22(18-33-28)20-8-10-23(11-9-20)38-24-12-13-24;1-19(2)38-24-12-10-21(11-13-24)23-17-32-28(33-18-23)22-8-6-20(7-9-22)16-25(30(36)37)34-29(35)26-14-15-27(39-26)31(3,4)5;1-19(2)21-10-12-22(13-11-21)24-17-32-28(33-18-24)23-8-6-20(7-9-23)16-25(30(36)37)34-29(35)26-14-15-27(38-26)31(3,4)5;1-28(2,3)24-13-12-23(39-24)26(36)35-22(27(37)38)14-17-4-6-19(7-5-17)25-33-15-20(16-34-25)18-8-10-21(11-9-18)29(30,31)32/h5-18,20-21,29H,19H2,1-4H3,(H,38,39)(H,40,41);9-18,21-22,28H,5-8,19-20H2,1-4H3,(H,37,38)(H,39,40);4-15,17-19,26H,16H2,1-3H3,(H,35,36)(H,37,38);6-15,18-20,26H,16-17H2,1-5H3,(H,35,36)(H,37,38);4-11,14-15,17-18,24-25H,12-13,16H2,1-3H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);6-15,17-19,25H,16H2,1-5H3,(H,34,35)(H,36,37);4-13,15-16,22H,14H2,1-3H3,(H,35,36)(H,37,38)/t29-;28-;2*26-;3*25-;22-/m00000000/s1.
What are the key properties of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 4405.55 g/mol, XLogP of 54.52, 70 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-hexoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylpropyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 158553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).