(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C140H194F3N25O23S — CID 158547871

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C=CCN1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)[nH]n1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)cs1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ncc(C)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O5.C28H38N4O4S.2C27H38N6O4.C27H39N5O4.C2HF3O2/c1-6-10-22(13-14-26(30)34)31-28(36)25(17-21-11-8-7-9-12-21)33-29(37)24(15-18(2)3)32-27(35)23-16-19(4)38-20(23)5;1-5-9-21(12-13-25(29)33)30-26(34)23(16-20-10-7-6-8-11-20)31-27(35)22(14-18(2)3)32-28(36)24-15-19(4)17-37-24;1-5-9-20(12-13-23(28)34)31-25(35)22(15-19-10-7-6-8-11-19)32-26(36)21(14-17(2)3)33-27(37)24-29-16-18(4)30-24;1-5-9-20(12-13-24(28)34)29-25(35)22(16-19-10-7-6-8-11-19)31-26(36)21(14-17(2)3)30-27(37)23-15-18(4)32-33-23;1-4-9-20(13-14-24(28)33)30-26(35)23(17-19-10-6-5-7-11-19)32-27(36)22(16-18(2)3)31-25(34)21-12-8-15-29-21;3-2(4,5)1(6)7/h6-12,16,18,22,24-25H,13-15,17H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37);5-11,15,17-18,21-23H,12-14,16H2,1-4H3,(H2,29,33)(H,30,34)(H,31,35)(H,32,36);5-11,16-17,20-22H,12-15H2,1-4H3,(H2,28,34)(H,29,30)(H,31,35)(H,32,36)(H,33,37);5-11,15,17,20-22H,12-14,16H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33);4-12,18,20-23,29H,13-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,34)(H,32,36);(H,6,7)/b10-6+;3*9-5+;9-4+;/t22-,24+,25+;21-,22+,23+;2*20-,21+,22+;20-,21+,22+,23+;/m11111./s1
InChIKeyGMTQDMVNRZDNLY-QOSHSDTLSA-N
MW2684.30 g/mol
LogP11.92
Rot. Bonds70

About (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158547871) has the molecular formula C140H194F3N25O23S and a molecular weight of 2684.30 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158547871
Molecular FormulaC140H194F3N25O23S
Molecular Weight2684.30 g/mol
Exact Mass2682.45
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C=CCN1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)[nH]n1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)cs1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ncc(C)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O5.C28H38N4O4S.2C27H38N6O4.C27H39N5O4.C2HF3O2/c1-6-10-22(13-14-26(30)34)31-28(36)25(17-21-11-8-7-9-12-21)33-29(37)24(15-18(2)3)32-27(35)23-16-19(4)38-20(23)5;1-5-9-21(12-13-25(29)33)30-26(34)23(16-20-10-7-6-8-11-20)31-27(35)22(14-18(2)3)32-28(36)24-15-19(4)17-37-24;1-5-9-20(12-13-23(28)34)31-25(35)22(15-19-10-7-6-8-11-19)32-26(36)21(14-17(2)3)33-27(37)24-29-16-18(4)30-24;1-5-9-20(12-13-24(28)34)29-25(35)22(16-19-10-7-6-8-11-19)31-26(36)21(14-17(2)3)30-27(37)23-15-18(4)32-33-23;1-4-9-20(13-14-24(28)33)30-26(35)23(17-19-10-6-5-7-11-19)32-27(36)22(16-18(2)3)31-25(34)21-12-8-15-29-21;3-2(4,5)1(6)7/h6-12,16,18,22,24-25H,13-15,17H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37);5-11,15,17-18,21-23H,12-14,16H2,1-4H3,(H2,29,33)(H,30,34)(H,31,35)(H,32,36);5-11,16-17,20-22H,12-15H2,1-4H3,(H2,28,34)(H,29,30)(H,31,35)(H,32,36)(H,33,37);5-11,15,17,20-22H,12-14,16H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33);4-12,18,20-23,29H,13-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,34)(H,32,36);(H,6,7)/b10-6+;3*9-5+;9-4+;/t22-,24+,25+;21-,22+,23+;2*20-,21+,22+;20-,21+,22+,23+;/m11111./s1
InChIKeyGMTQDMVNRZDNLY-QOSHSDTLSA-N
XLogP11.92
TPSA771.78 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds70
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002684.30
LogP ≤ 511.92
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;methane;pyridin-3-ylmethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid
CID 157751710
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-tert-butyl-2-methylfuran-3-carboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-4-methoxythiophene-3-carboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1H-pyrrole-3-carboxamide
CID 158237989
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide
CID 158516024
CID 158675144
CID 158675144
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid
CID 159378539
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;pyridin-3-ylmethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid
CID 159463295
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;pyridin-3-ylmethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid
CID 161679313

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 158547871) is (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C=CCN1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)[nH]n1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)cs1.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.C/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ncc(C)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GMTQDMVNRZDNLY-QOSHSDTLSA-N. The full InChI is InChI=1S/C29H40N4O5.C28H38N4O4S.2C27H38N6O4.C27H39N5O4.C2HF3O2/c1-6-10-22(13-14-26(30)34)31-28(36)25(17-21-11-8-7-9-12-21)33-29(37)24(15-18(2)3)32-27(35)23-16-19(4)38-20(23)5;1-5-9-21(12-13-25(29)33)30-26(34)23(16-20-10-7-6-8-11-20)31-27(35)22(14-18(2)3)32-28(36)24-15-19(4)17-37-24;1-5-9-20(12-13-23(28)34)31-25(35)22(15-19-10-7-6-8-11-19)32-26(36)21(14-17(2)3)33-27(37)24-29-16-18(4)30-24;1-5-9-20(12-13-24(28)34)29-25(35)22(16-19-10-7-6-8-11-19)31-26(36)21(14-17(2)3)30-27(37)23-15-18(4)32-33-23;1-4-9-20(13-14-24(28)33)30-26(35)23(17-19-10-6-5-7-11-19)32-27(36)22(16-18(2)3)31-25(34)21-12-8-15-29-21;3-2(4,5)1(6)7/h6-12,16,18,22,24-25H,13-15,17H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37);5-11,15,17-18,21-23H,12-14,16H2,1-4H3,(H2,29,33)(H,30,34)(H,31,35)(H,32,36);5-11,16-17,20-22H,12-15H2,1-4H3,(H2,28,34)(H,29,30)(H,31,35)(H,32,36)(H,33,37);5-11,15,17,20-22H,12-14,16H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33);4-12,18,20-23,29H,13-17H2,1-3H3,(H2,28,33)(H,30,35)(H,31,34)(H,32,36);(H,6,7)/b10-6+;3*9-5+;9-4+;/t22-,24+,25+;21-,22+,23+;2*20-,21+,22+;20-,21+,22+,23+;/m11111./s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 2684.30 g/mol, XLogP of 11.92, 70 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylfuran-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-imidazole-2-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158547871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).