2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

C163H170N16O23S4 — CID 157121630

IUPAC2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C42H44N4O6S.C41H44N4O5S.C40H40N4O6S.C40H42N4O6S/c1-42(2,3)35-22-21-34(53-35)40(49)45-33(39(48)46-36(41(50)51)37(47)28-9-5-4-6-10-28)23-26-13-15-29(16-14-26)38-43-24-30(25-44-38)27-17-19-32(20-18-27)52-31-11-7-8-12-31;1-40(2,3)30-18-16-26(17-19-30)29-23-42-36(43-24-29)28-14-12-25(13-15-28)22-31(44-38(48)32-20-21-33(51-32)41(4,5)6)37(47)45-34(39(49)50)35(46)27-10-8-7-9-11-27;1-40(2,3)33-20-19-32(51-33)38(47)43-31(37(46)44-34(39(48)49)35(45)26-7-5-4-6-8-26)21-24-9-11-27(12-10-24)36-41-22-28(23-42-36)25-13-15-29(16-14-25)50-30-17-18-30;1-24(2)50-30-17-15-26(16-18-30)29-22-41-36(42-23-29)28-13-11-25(12-14-28)21-31(43-38(47)32-19-20-33(51-32)40(3,4)5)37(46)44-34(39(48)49)35(45)27-9-7-6-8-10-27/h4-6,9-10,13-22,24-25,31,33,36-37,47H,7-8,11-12,23H2,1-3H3,(H,45,49)(H,46,48)(H,50,51);7-21,23-24,31,34-35,46H,22H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);4-16,19-20,22-23,30-31,34-35,45H,17-18,21H2,1-3H3,(H,43,47)(H,44,46)(H,48,49);6-20,22-24,31,34-35,45H,21H2,1-5H3,(H,43,47)(H,44,46)(H,48,49)/t33-,36?,37?;3*31-,34?,35?/m0000/s1
InChIKeyAIAQMYDRCPMSHB-GRQURYCQSA-N
MW2849.51 g/mol
LogP27.20
Rot. Bonds50

About 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 157121630) has the molecular formula C163H170N16O23S4 and a molecular weight of 2849.51 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
PubChem CID157121630
Molecular FormulaC163H170N16O23S4
Molecular Weight2849.51 g/mol
Exact Mass2847.15
IUPAC Name2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C42H44N4O6S.C41H44N4O5S.C40H40N4O6S.C40H42N4O6S/c1-42(2,3)35-22-21-34(53-35)40(49)45-33(39(48)46-36(41(50)51)37(47)28-9-5-4-6-10-28)23-26-13-15-29(16-14-26)38-43-24-30(25-44-38)27-17-19-32(20-18-27)52-31-11-7-8-12-31;1-40(2,3)30-18-16-26(17-19-30)29-23-42-36(43-24-29)28-14-12-25(13-15-28)22-31(44-38(48)32-20-21-33(51-32)41(4,5)6)37(47)45-34(39(49)50)35(46)27-10-8-7-9-11-27;1-40(2,3)33-20-19-32(51-33)38(47)43-31(37(46)44-34(39(48)49)35(45)26-7-5-4-6-8-26)21-24-9-11-27(12-10-24)36-41-22-28(23-42-36)25-13-15-29(16-14-25)50-30-17-18-30;1-24(2)50-30-17-15-26(16-18-30)29-22-41-36(42-23-29)28-13-11-25(12-14-28)21-31(43-38(47)32-19-20-33(51-32)40(3,4)5)37(46)44-34(39(48)49)35(45)27-9-7-6-8-10-27/h4-6,9-10,13-22,24-25,31,33,36-37,47H,7-8,11-12,23H2,1-3H3,(H,45,49)(H,46,48)(H,50,51);7-21,23-24,31,34-35,46H,22H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);4-16,19-20,22-23,30-31,34-35,45H,17-18,21H2,1-3H3,(H,43,47)(H,44,46)(H,48,49);6-20,22-24,31,34-35,45H,21H2,1-5H3,(H,43,47)(H,44,46)(H,48,49)/t33-,36?,37?;3*31-,34?,35?/m0000/s1
InChIKeyAIAQMYDRCPMSHB-GRQURYCQSA-N
XLogP27.20
TPSA593.73 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds50
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002849.51
LogP ≤ 527.20
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Analyze 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclohexyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclopentylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 158434447
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
CID 122447081
5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 123694270
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid
CID 155084974
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid
CID 123320051
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide
CID 144758473
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide
CID 144758587
1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 123689034
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid
CID 123175856
2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-naphthalen-2-ylpyrimidin-2-yl)phenyl]propanoic acid
CID 123444546
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 123512480
3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid
CID 123749926

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (CID 157121630) is 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is CC(C)(C)c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.CC(C)Oc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.
What is the InChIKey of 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is AIAQMYDRCPMSHB-GRQURYCQSA-N. The full InChI is InChI=1S/C42H44N4O6S.C41H44N4O5S.C40H40N4O6S.C40H42N4O6S/c1-42(2,3)35-22-21-34(53-35)40(49)45-33(39(48)46-36(41(50)51)37(47)28-9-5-4-6-10-28)23-26-13-15-29(16-14-26)38-43-24-30(25-44-38)27-17-19-32(20-18-27)52-31-11-7-8-12-31;1-40(2,3)30-18-16-26(17-19-30)29-23-42-36(43-24-29)28-14-12-25(13-15-28)22-31(44-38(48)32-20-21-33(51-32)41(4,5)6)37(47)45-34(39(49)50)35(46)27-10-8-7-9-11-27;1-40(2,3)33-20-19-32(51-33)38(47)43-31(37(46)44-34(39(48)49)35(45)26-7-5-4-6-8-26)21-24-9-11-27(12-10-24)36-41-22-28(23-42-36)25-13-15-29(16-14-25)50-30-17-18-30;1-24(2)50-30-17-15-26(16-18-30)29-22-41-36(42-23-29)28-13-11-25(12-14-28)21-31(43-38(47)32-19-20-33(51-32)40(3,4)5)37(46)44-34(39(48)49)35(45)27-9-7-6-8-10-27/h4-6,9-10,13-22,24-25,31,33,36-37,47H,7-8,11-12,23H2,1-3H3,(H,45,49)(H,46,48)(H,50,51);7-21,23-24,31,34-35,46H,22H2,1-6H3,(H,44,48)(H,45,47)(H,49,50);4-16,19-20,22-23,30-31,34-35,45H,17-18,21H2,1-3H3,(H,43,47)(H,44,46)(H,48,49);6-20,22-24,31,34-35,45H,21H2,1-5H3,(H,43,47)(H,44,46)(H,48,49)/t33-,36?,37?;3*31-,34?,35?/m0000/s1.
What are the key properties of 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 2849.51 g/mol, XLogP of 27.20, 50 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopentyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-cyclopropyloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 157121630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).