(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid

C178H204ClN13O22 — CID 160808713

IUPAC(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4cccc(OC)c4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](O)C[C@H]4C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C47H52ClN3O5.C47H53N3O6.C42H50N4O6.C42H49N3O5/c1-5-6-7-8-9-26-56-41-24-18-34(19-25-41)38-30-49-44(50-31-38)36-14-10-32(11-15-36)27-37(29-43(52)35-16-20-39(21-17-35)47(2,3)4)45(53)51-42(46(54)55)28-33-12-22-40(48)23-13-33;1-6-7-8-9-10-26-56-40-24-20-33(21-25-40)38-30-48-44(49-31-38)35-16-14-32(15-17-35)27-37(29-42(51)34-18-22-39(23-19-34)47(2,3)4)45(52)50-43(46(53)54)36-12-11-13-41(28-36)55-5;1-5-6-7-8-9-22-52-35-20-16-29(17-21-35)32-25-43-38(44-26-32)30-12-10-28(11-13-30)23-36(40(49)46-27-34(47)24-37(46)41(50)51)45-39(48)31-14-18-33(19-15-31)42(2,3)4;1-5-6-7-8-9-24-50-36-20-16-30(17-21-36)34-27-43-39(44-28-34)32-12-10-29(11-13-32)25-33(40(47)45-23-22-37(45)41(48)49)26-38(46)31-14-18-35(19-15-31)42(2,3)4/h10-25,30-31,37,42H,5-9,26-29H2,1-4H3,(H,51,53)(H,54,55);11-25,28,30-31,37,43H,6-10,26-27,29H2,1-5H3,(H,50,52)(H,53,54);10-21,25-26,34,36-37,47H,5-9,22-24,27H2,1-4H3,(H,45,48)(H,50,51);10-21,27-28,33,37H,5-9,22-26H2,1-4H3,(H,48,49)/t;37-,43?;34-,36+,37+;33-,37?/m.111/s1
InChIKeySEAOPVGTAPTYIY-WHHKJUFASA-N
MW2913.11 g/mol
LogP35.61
Rot. Bonds69

About (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid (PubChem CID 160808713) has the molecular formula C178H204ClN13O22 and a molecular weight of 2913.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid
PubChem CID160808713
Molecular FormulaC178H204ClN13O22
Molecular Weight2913.11 g/mol
Exact Mass2910.49
IUPAC Name(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4cccc(OC)c4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](O)C[C@H]4C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C47H52ClN3O5.C47H53N3O6.C42H50N4O6.C42H49N3O5/c1-5-6-7-8-9-26-56-41-24-18-34(19-25-41)38-30-49-44(50-31-38)36-14-10-32(11-15-36)27-37(29-43(52)35-16-20-39(21-17-35)47(2,3)4)45(53)51-42(46(54)55)28-33-12-22-40(48)23-13-33;1-6-7-8-9-10-26-56-40-24-20-33(21-25-40)38-30-48-44(49-31-38)35-16-14-32(15-17-35)27-37(29-42(51)34-18-22-39(23-19-34)47(2,3)4)45(52)50-43(46(53)54)36-12-11-13-41(28-36)55-5;1-5-6-7-8-9-22-52-35-20-16-29(17-21-35)32-25-43-38(44-26-32)30-12-10-28(11-13-30)23-36(40(49)46-27-34(47)24-37(46)41(50)51)45-39(48)31-14-18-33(19-15-31)42(2,3)4;1-5-6-7-8-9-24-50-36-20-16-30(17-21-36)34-27-43-39(44-28-34)32-12-10-29(11-13-32)25-33(40(47)45-23-22-37(45)41(48)49)26-38(46)31-14-18-35(19-15-31)42(2,3)4/h10-25,30-31,37,42H,5-9,26-29H2,1-4H3,(H,51,53)(H,54,55);11-25,28,30-31,37,43H,6-10,26-27,29H2,1-5H3,(H,50,52)(H,53,54);10-21,25-26,34,36-37,47H,5-9,22-24,27H2,1-4H3,(H,45,48)(H,50,51);10-21,27-28,33,37H,5-9,22-26H2,1-4H3,(H,48,49)/t;37-,43?;34-,36+,37+;33-,37?/m.111/s1
InChIKeySEAOPVGTAPTYIY-WHHKJUFASA-N
XLogP35.61
TPSA497.83 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds69
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002913.11
LogP ≤ 535.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic 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-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 158871391
(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylbutan-2-yl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 159732169
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 161054939
4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 144758545
(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
CID 148861386
(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 158084019
2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123527304
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
CID 148598005
(2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 147989993
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
CID 123588032
2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123847149

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid (CID 160808713) is (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4cccc(OC)c4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4C[C@H](O)C[C@H]4C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid?
The InChIKey is SEAOPVGTAPTYIY-WHHKJUFASA-N. The full InChI is InChI=1S/C47H52ClN3O5.C47H53N3O6.C42H50N4O6.C42H49N3O5/c1-5-6-7-8-9-26-56-41-24-18-34(19-25-41)38-30-49-44(50-31-38)36-14-10-32(11-15-36)27-37(29-43(52)35-16-20-39(21-17-35)47(2,3)4)45(53)51-42(46(54)55)28-33-12-22-40(48)23-13-33;1-6-7-8-9-10-26-56-40-24-20-33(21-25-40)38-30-48-44(49-31-38)35-16-14-32(15-17-35)27-37(29-42(51)34-18-22-39(23-19-34)47(2,3)4)45(52)50-43(46(53)54)36-12-11-13-41(28-36)55-5;1-5-6-7-8-9-22-52-35-20-16-29(17-21-35)32-25-43-38(44-26-32)30-12-10-28(11-13-30)23-36(40(49)46-27-34(47)24-37(46)41(50)51)45-39(48)31-14-18-33(19-15-31)42(2,3)4;1-5-6-7-8-9-24-50-36-20-16-30(17-21-36)34-27-43-39(44-28-34)32-12-10-29(11-13-32)25-33(40(47)45-23-22-37(45)41(48)49)26-38(46)31-14-18-35(19-15-31)42(2,3)4/h10-25,30-31,37,42H,5-9,26-29H2,1-4H3,(H,51,53)(H,54,55);11-25,28,30-31,37,43H,6-10,26-27,29H2,1-5H3,(H,50,52)(H,53,54);10-21,25-26,34,36-37,47H,5-9,22-24,27H2,1-4H3,(H,45,48)(H,50,51);10-21,27-28,33,37H,5-9,22-26H2,1-4H3,(H,48,49)/t;37-,43?;34-,36+,37+;33-,37?/m.111/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid has a molecular weight of 2913.11 g/mol, XLogP of 35.61, 69 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3-methoxyphenyl)acetic acid;1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 160808713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).