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

C174H190N16O24S4 — CID 158434447

IUPAC2-[[(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
SMILESCC(C)(C)CCCOc1ccc(-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(OC5CCCCC5)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(OCC5CCCC5)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(OCCC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C44H48N4O6S.C44H50N4O6S.2C43H46N4O6S/c1-44(2,3)37-22-21-36(55-37)42(51)47-35(41(50)48-38(43(52)53)39(49)31-11-5-4-6-12-31)25-29-13-15-32(16-14-29)40-45-26-33(27-46-40)30-17-19-34(20-18-30)54-24-23-28-9-7-8-10-28;1-43(2,3)23-10-24-54-33-19-17-29(18-20-33)32-26-45-39(46-27-32)31-15-13-28(14-16-31)25-34(47-41(51)35-21-22-36(55-35)44(4,5)6)40(50)48-37(42(52)53)38(49)30-11-8-7-9-12-30;1-43(2,3)36-23-22-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)29-10-6-4-7-11-29)24-27-14-16-30(17-15-27)39-44-25-31(26-45-39)28-18-20-33(21-19-28)53-32-12-8-5-9-13-32;1-43(2,3)36-22-21-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)30-11-5-4-6-12-30)23-27-13-15-31(16-14-27)39-44-24-32(25-45-39)29-17-19-33(20-18-29)53-26-28-9-7-8-10-28/h4-6,11-22,26-28,35,38-39,49H,7-10,23-25H2,1-3H3,(H,47,51)(H,48,50)(H,52,53);7-9,11-22,26-27,34,37-38,49H,10,23-25H2,1-6H3,(H,47,51)(H,48,50)(H,52,53);4,6-7,10-11,14-23,25-26,32,34,37-38,48H,5,8-9,12-13,24H2,1-3H3,(H,46,50)(H,47,49)(H,51,52);4-6,11-22,24-25,28,34,37-38,48H,7-10,23,26H2,1-3H3,(H,46,50)(H,47,49)(H,51,52)/t35-,38?,39?;3*34-,37?,38?/m0000/s1
InChIKeyHCAZIHVZDKBJHM-BEMUMDLISA-N
MW3017.79 g/mol
LogP30.70
Rot. Bonds57

About 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

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 (PubChem CID 158434447) has the molecular formula C174H190N16O24S4 and a molecular weight of 3017.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID158434447
Molecular FormulaC174H190N16O24S4
Molecular Weight3017.79 g/mol
Exact Mass3015.30
IUPAC Name2-[[(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
SMILESCC(C)(C)CCCOc1ccc(-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(OC5CCCCC5)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(OCC5CCCC5)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(OCCC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C44H48N4O6S.C44H50N4O6S.2C43H46N4O6S/c1-44(2,3)37-22-21-36(55-37)42(51)47-35(41(50)48-38(43(52)53)39(49)31-11-5-4-6-12-31)25-29-13-15-32(16-14-29)40-45-26-33(27-46-40)30-17-19-34(20-18-30)54-24-23-28-9-7-8-10-28;1-43(2,3)23-10-24-54-33-19-17-29(18-20-33)32-26-45-39(46-27-32)31-15-13-28(14-16-31)25-34(47-41(51)35-21-22-36(55-35)44(4,5)6)40(50)48-37(42(52)53)38(49)30-11-8-7-9-12-30;1-43(2,3)36-23-22-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)29-10-6-4-7-11-29)24-27-14-16-30(17-15-27)39-44-25-31(26-45-39)28-18-20-33(21-19-28)53-32-12-8-5-9-13-32;1-43(2,3)36-22-21-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)30-11-5-4-6-12-30)23-27-13-15-31(16-14-27)39-44-24-32(25-45-39)29-17-19-33(20-18-29)53-26-28-9-7-8-10-28/h4-6,11-22,26-28,35,38-39,49H,7-10,23-25H2,1-3H3,(H,47,51)(H,48,50)(H,52,53);7-9,11-22,26-27,34,37-38,49H,10,23-25H2,1-6H3,(H,47,51)(H,48,50)(H,52,53);4,6-7,10-11,14-23,25-26,32,34,37-38,48H,5,8-9,12-13,24H2,1-3H3,(H,46,50)(H,47,49)(H,51,52);4-6,11-22,24-25,28,34,37-38,48H,7-10,23,26H2,1-3H3,(H,46,50)(H,47,49)(H,51,52)/t35-,38?,39?;3*34-,37?,38?/m0000/s1
InChIKeyHCAZIHVZDKBJHM-BEMUMDLISA-N
XLogP30.70
TPSA602.96 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds57
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003017.79
LogP ≤ 530.70
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 123237498
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
(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 158817475
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123948132
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
N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
CID 123237258
N-[1-[3-(2-aminoethyl)azetidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
CID 144758555
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CCCOc1ccc(-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(OC5CCCCC5)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(OCC5CCCC5)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(OCCC5CCCC5)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.
What is the InChIKey of 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?
The InChIKey is HCAZIHVZDKBJHM-BEMUMDLISA-N. The full InChI is InChI=1S/C44H48N4O6S.C44H50N4O6S.2C43H46N4O6S/c1-44(2,3)37-22-21-36(55-37)42(51)47-35(41(50)48-38(43(52)53)39(49)31-11-5-4-6-12-31)25-29-13-15-32(16-14-29)40-45-26-33(27-46-40)30-17-19-34(20-18-30)54-24-23-28-9-7-8-10-28;1-43(2,3)23-10-24-54-33-19-17-29(18-20-33)32-26-45-39(46-27-32)31-15-13-28(14-16-31)25-34(47-41(51)35-21-22-36(55-35)44(4,5)6)40(50)48-37(42(52)53)38(49)30-11-8-7-9-12-30;1-43(2,3)36-23-22-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)29-10-6-4-7-11-29)24-27-14-16-30(17-15-27)39-44-25-31(26-45-39)28-18-20-33(21-19-28)53-32-12-8-5-9-13-32;1-43(2,3)36-22-21-35(54-36)41(50)46-34(40(49)47-37(42(51)52)38(48)30-11-5-4-6-12-30)23-27-13-15-31(16-14-27)39-44-24-32(25-45-39)29-17-19-33(20-18-29)53-26-28-9-7-8-10-28/h4-6,11-22,26-28,35,38-39,49H,7-10,23-25H2,1-3H3,(H,47,51)(H,48,50)(H,52,53);7-9,11-22,26-27,34,37-38,49H,10,23-25H2,1-6H3,(H,47,51)(H,48,50)(H,52,53);4,6-7,10-11,14-23,25-26,32,34,37-38,48H,5,8-9,12-13,24H2,1-3H3,(H,46,50)(H,47,49)(H,51,52);4-6,11-22,24-25,28,34,37-38,48H,7-10,23,26H2,1-3H3,(H,46,50)(H,47,49)(H,51,52)/t35-,38?,39?;3*34-,37?,38?/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 3017.79 g/mol, XLogP of 30.70, 57 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158434447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).