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

C122H162F4N20O27S2 — CID 159463295

About 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

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 (PubChem CID 159463295) has the molecular formula C122H162F4N20O27S2 and a molecular weight of 2480.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159463295
• Molecular Formula: C122H162F4N20O27S2
• Molecular Weight: 2480.88 g/mol
• Exact Mass: 2479.13
• IUPAC Name: 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
• SMILES: CC(C)[C@H](NC(=O)C1SCCS1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](/C=C/C(=O)OCc1cccnc1)CCC(N)=O.CCOC(=O)/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.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.CCOC(=O)/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
• InChI: InChI=1S/C31H38FN5O6S2.C31H42N4O7.C29H40N6O6.C29H41N5O6.C2HF3O2/c1-19(2)27(37-30(42)31-44-14-15-45-31)29(41)36-24(16-20-5-7-22(32)8-6-20)28(40)35-23(9-11-25(33)38)10-12-26(39)43-18-21-4-3-13-34-17-21;1-6-41-28(37)15-13-23(12-14-27(32)36)33-30(39)26(18-22-10-8-7-9-11-22)35-31(40)25(16-19(2)3)34-29(38)24-17-20(4)42-21(24)5;1-5-41-25(37)14-12-21(11-13-24(30)36)33-27(38)23(16-20-9-7-6-8-10-20)34-28(39)22(15-18(2)3)35-29(40)26-31-17-19(4)32-26;1-4-40-26(36)15-13-21(12-14-25(30)35)32-28(38)24(18-20-9-6-5-7-10-20)34-29(39)23(17-19(2)3)33-27(37)22-11-8-16-31-22;3-2(4,5)1(6)7/h3-8,10,12-13,17,19,23-24,27,31H,9,11,14-16,18H2,1-2H3,(H2,33,38)(H,35,40)(H,36,41)(H,37,42);7-11,13,15,17,19,23,25-26H,6,12,14,16,18H2,1-5H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40);6-10,12,14,17-18,21-23H,5,11,13,15-16H2,1-4H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40);5-11,13,15,19,21-24,31H,4,12,14,16-18H2,1-3H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,39);(H,6,7)/b12-10+;15-13+;14-12+;15-13+;/t23-,24-,27-;23-,25-,26-;21-,22-,23-;21-,22-,23-,24-;/m0000./s1
• InChIKey: FQMWPILSFTVTNA-JONNDSRDSA-N
• XLogP: 7.62
• TPSA: 730.80 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2480.88
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](NC(=O)C1SCCS1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](/C=C/C(=O)OCc1cccnc1)CCC(N)=O.CCOC(=O)/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.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.CCOC(=O)/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 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?

The InChIKey is FQMWPILSFTVTNA-JONNDSRDSA-N. The full InChI is InChI=1S/C31H38FN5O6S2.C31H42N4O7.C29H40N6O6.C29H41N5O6.C2HF3O2/c1-19(2)27(37-30(42)31-44-14-15-45-31)29(41)36-24(16-20-5-7-22(32)8-6-20)28(40)35-23(9-11-25(33)38)10-12-26(39)43-18-21-4-3-13-34-17-21;1-6-41-28(37)15-13-23(12-14-27(32)36)33-30(39)26(18-22-10-8-7-9-11-22)35-31(40)25(16-19(2)3)34-29(38)24-17-20(4)42-21(24)5;1-5-41-25(37)14-12-21(11-13-24(30)36)33-27(38)23(16-20-9-7-6-8-10-20)34-28(39)22(15-18(2)3)35-29(40)26-31-17-19(4)32-26;1-4-40-26(36)15-13-21(12-14-25(30)35)32-28(38)24(18-20-9-6-5-7-10-20)34-29(39)23(17-19(2)3)33-27(37)22-11-8-16-31-22;3-2(4,5)1(6)7/h3-8,10,12-13,17,19,23-24,27,31H,9,11,14-16,18H2,1-2H3,(H2,33,38)(H,35,40)(H,36,41)(H,37,42);7-11,13,15,17,19,23,25-26H,6,12,14,16,18H2,1-5H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40);6-10,12,14,17-18,21-23H,5,11,13,15-16H2,1-4H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40);5-11,13,15,19,21-24,31H,4,12,14,16-18H2,1-3H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,39);(H,6,7)/b12-10+;15-13+;14-12+;15-13+;/t23-,24-,27-;23-,25-,26-;21-,22-,23-;21-,22-,23-,24-;/m0000./s1.

What are the key properties of 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?

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 has a molecular weight of 2480.88 g/mol, XLogP of 7.62, 64 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159463295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).