3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

C126H136N24O17 — CID 157412309

IUPAC3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCOc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1-c1nn[nH]n1.COc1ccc(CN(C(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.COc1ccc(CN(Cc2ncc(-c3ccccc3)[nH]2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)cc1C(=O)O.Cc1ccc(-c2nc([C@H](C)N(Cc3cccc(C(=O)O)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]c2C)cc1
InChIInChI=1S/C33H37N5O4.C32H35N9O3.C31H33N5O5.C30H31N5O5/c1-18-9-11-24(12-10-18)29-21(4)36-31(37-29)22(5)38(17-23-7-6-8-25(15-23)33(41)42)32(40)28(34)16-27-19(2)13-26(30(35)39)14-20(27)3;1-18-12-23(29(34)42)13-19(2)24(18)15-26(33)32(43)41(20(3)30-35-16-27(36-30)22-8-6-5-7-9-22)17-21-10-11-28(44-4)25(14-21)31-37-39-40-38-31;1-18-11-22(29(33)37)12-19(2)23(18)14-25(32)30(38)36(16-20-9-10-27(41-3)24(13-20)31(39)40)17-28-34-15-26(35-28)21-7-5-4-6-8-21;1-18(28-33-16-25(34-28)21-6-4-3-5-7-21)35(17-20-10-13-26(40-2)23(14-20)30(38)39)29(37)24(31)15-19-8-11-22(12-9-19)27(32)36/h6-15,22,28H,16-17,34H2,1-5H3,(H2,35,39)(H,36,37)(H,41,42);5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,42)(H,35,36)(H,37,38,39,40);4-13,15,25H,14,16-17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40);3-14,16,18,24H,15,17,31H2,1-2H3,(H2,32,36)(H,33,34)(H,38,39)/t22-,28-;20-,26-;25-;18-,24-/m0000/s1
InChIKeyBOKTWNKFORIQKS-GJYAVJBMSA-N
MW2258.62 g/mol
LogP15.55
Rot. Bonds43

About 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (PubChem CID 157412309) has the molecular formula C126H136N24O17 and a molecular weight of 2258.62 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
PubChem CID157412309
Molecular FormulaC126H136N24O17
Molecular Weight2258.62 g/mol
Exact Mass2257.05
IUPAC Name3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCOc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1-c1nn[nH]n1.COc1ccc(CN(C(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.COc1ccc(CN(Cc2ncc(-c3ccccc3)[nH]2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)cc1C(=O)O.Cc1ccc(-c2nc([C@H](C)N(Cc3cccc(C(=O)O)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]c2C)cc1
InChIInChI=1S/C33H37N5O4.C32H35N9O3.C31H33N5O5.C30H31N5O5/c1-18-9-11-24(12-10-18)29-21(4)36-31(37-29)22(5)38(17-23-7-6-8-25(15-23)33(41)42)32(40)28(34)16-27-19(2)13-26(30(35)39)14-20(27)3;1-18-12-23(29(34)42)13-19(2)24(18)15-26(33)32(43)41(20(3)30-35-16-27(36-30)22-8-6-5-7-9-22)17-21-10-11-28(44-4)25(14-21)31-37-39-40-38-31;1-18-11-22(29(33)37)12-19(2)23(18)14-25(32)30(38)36(16-20-9-10-27(41-3)24(13-20)31(39)40)17-28-34-15-26(35-28)21-7-5-4-6-8-21;1-18(28-33-16-25(34-28)21-6-4-3-5-7-21)35(17-20-10-13-26(40-2)23(14-20)30(38)39)29(37)24(31)15-19-8-11-22(12-9-19)27(32)36/h6-15,22,28H,16-17,34H2,1-5H3,(H2,35,39)(H,36,37)(H,41,42);5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,42)(H,35,36)(H,37,38,39,40);4-13,15,25H,14,16-17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40);3-14,16,18,24H,15,17,31H2,1-2H3,(H2,32,36)(H,33,34)(H,38,39)/t22-,28-;20-,26-;25-;18-,24-/m0000/s1
InChIKeyBOKTWNKFORIQKS-GJYAVJBMSA-N
XLogP15.55
TPSA666.45 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.62
LogP ≤ 515.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Analyze 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide with MolForge

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Related Compounds

Eluxadoline
CID 11250029
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 132058756
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138606297
methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-7-oxobenzo[c]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155560207
(S,R)-Eluxadoline Hydrochloride
CID 145946399
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 68052917
Benzoic acid, 5-[[[(2S)-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
CID 56949521
Benzoic acid, 5-[[[(2S)-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-, methyl ester
CID 57978854
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 124564433
Mudelta
CID 66550842
[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 66833679
[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 117661974

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The IUPAC name of 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (CID 157412309) is 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The canonical SMILES for 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1-c1nn[nH]n1.COc1ccc(CN(C(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.COc1ccc(CN(Cc2ncc(-c3ccccc3)[nH]2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)cc1C(=O)O.Cc1ccc(-c2nc([C@H](C)N(Cc3cccc(C(=O)O)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]c2C)cc1.
What is the InChIKey of 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The InChIKey is BOKTWNKFORIQKS-GJYAVJBMSA-N. The full InChI is InChI=1S/C33H37N5O4.C32H35N9O3.C31H33N5O5.C30H31N5O5/c1-18-9-11-24(12-10-18)29-21(4)36-31(37-29)22(5)38(17-23-7-6-8-25(15-23)33(41)42)32(40)28(34)16-27-19(2)13-26(30(35)39)14-20(27)3;1-18-12-23(29(34)42)13-19(2)24(18)15-26(33)32(43)41(20(3)30-35-16-27(36-30)22-8-6-5-7-9-22)17-21-10-11-28(44-4)25(14-21)31-37-39-40-38-31;1-18-11-22(29(33)37)12-19(2)23(18)14-25(32)30(38)36(16-20-9-10-27(41-3)24(13-20)31(39)40)17-28-34-15-26(35-28)21-7-5-4-6-8-21;1-18(28-33-16-25(34-28)21-6-4-3-5-7-21)35(17-20-10-13-26(40-2)23(14-20)30(38)39)29(37)24(31)15-19-8-11-22(12-9-19)27(32)36/h6-15,22,28H,16-17,34H2,1-5H3,(H2,35,39)(H,36,37)(H,41,42);5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,42)(H,35,36)(H,37,38,39,40);4-13,15,25H,14,16-17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40);3-14,16,18,24H,15,17,31H2,1-2H3,(H2,32,36)(H,33,34)(H,38,39)/t22-,28-;20-,26-;25-;18-,24-/m0000/s1.
What are the key properties of 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide has a molecular weight of 2258.62 g/mol, XLogP of 15.55, 43 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]methyl]benzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;4-[(2S)-2-amino-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 157412309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).