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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid

C188H249F3N28O41S — CID 158675144

IUPACethyl (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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/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.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)cs1.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.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44N4O7.C33H42N4O7.C31H42N4O7.C30H40N4O6S.2C29H40N6O6.C2HF3O2/c1-4-44-30(39)16-15-27(21-26-17-18-35-31(26)40)36-32(41)29(20-24-11-7-5-8-12-24)37-33(42)28(19-23(2)3)38-34(43)45-22-25-13-9-6-10-14-25;1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24;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;1-5-40-27(36)14-12-22(11-13-26(31)35)32-28(37)24(17-21-9-7-6-8-10-21)33-29(38)23(15-19(2)3)34-30(39)25-16-20(4)18-41-25;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;1-5-41-26(37)14-12-21(11-13-25(30)36)31-27(38)23(17-20-9-7-6-8-10-20)33-28(39)22(15-18(2)3)32-29(40)24-16-19(4)34-35-24;3-2(4,5)1(6)7/h5-16,23,26-29H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(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);6-10,12,14,16,18-19,22-24H,5,11,13,15,17H2,1-4H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39);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);6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,35);(H,6,7)/b2*16-15+;15-13+;3*14-12+;/t26-,27+,28-,29-;25-,26+,27-,29-;23-,25-,26-;22-,23-,24-;2*21-,22-,23-;/m000000./s1
InChIKeyDXZSFXIDEIEAIS-XCOSIOLNSA-N
MW3646.28 g/mol
LogP14.97
Rot. Bonds95

About 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid

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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 158675144) has the molecular formula C188H249F3N28O41S and a molecular weight of 3646.28 g/mol. Its IUPAC name is 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid
PubChem CID158675144
Molecular FormulaC188H249F3N28O41S
Molecular Weight3646.28 g/mol
Exact Mass3643.79
IUPAC Nameethyl (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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/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.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)cs1.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.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44N4O7.C33H42N4O7.C31H42N4O7.C30H40N4O6S.2C29H40N6O6.C2HF3O2/c1-4-44-30(39)16-15-27(21-26-17-18-35-31(26)40)36-32(41)29(20-24-11-7-5-8-12-24)37-33(42)28(19-23(2)3)38-34(43)45-22-25-13-9-6-10-14-25;1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24;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;1-5-40-27(36)14-12-22(11-13-26(31)35)32-28(37)24(17-21-9-7-6-8-10-21)33-29(38)23(15-19(2)3)34-30(39)25-16-20(4)18-41-25;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;1-5-41-26(37)14-12-21(11-13-25(30)36)31-27(38)23(17-20-9-7-6-8-10-20)33-28(39)22(15-18(2)3)32-29(40)24-16-19(4)34-35-24;3-2(4,5)1(6)7/h5-16,23,26-29H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(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);6-10,12,14,16,18-19,22-24H,5,11,13,15,17H2,1-4H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39);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);6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,35);(H,6,7)/b2*16-15+;15-13+;3*14-12+;/t26-,27+,28-,29-;25-,26+,27-,29-;23-,25-,26-;22-,23-,24-;2*21-,22-,23-;/m000000./s1
InChIKeyDXZSFXIDEIEAIS-XCOSIOLNSA-N
XLogP14.97
TPSA1038.42 Ų
H-Bond Donors27
H-Bond Acceptors43
Rotatable Bonds95
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003646.28
LogP ≤ 514.97
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1043

Analyze 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid (CID 158675144) is 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid is 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)[nH]n1.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)cs1.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.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid?
The InChIKey is DXZSFXIDEIEAIS-XCOSIOLNSA-N. The full InChI is InChI=1S/C34H44N4O7.C33H42N4O7.C31H42N4O7.C30H40N4O6S.2C29H40N6O6.C2HF3O2/c1-4-44-30(39)16-15-27(21-26-17-18-35-31(26)40)36-32(41)29(20-24-11-7-5-8-12-24)37-33(42)28(19-23(2)3)38-34(43)45-22-25-13-9-6-10-14-25;1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24;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;1-5-40-27(36)14-12-22(11-13-26(31)35)32-28(37)24(17-21-9-7-6-8-10-21)33-29(38)23(15-19(2)3)34-30(39)25-16-20(4)18-41-25;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;1-5-41-26(37)14-12-21(11-13-25(30)36)31-27(38)23(17-20-9-7-6-8-10-20)33-28(39)22(15-18(2)3)32-29(40)24-16-19(4)34-35-24;3-2(4,5)1(6)7/h5-16,23,26-29H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(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);6-10,12,14,16,18-19,22-24H,5,11,13,15,17H2,1-4H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39);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);6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,35);(H,6,7)/b2*16-15+;15-13+;3*14-12+;/t26-,27+,28-,29-;25-,26+,27-,29-;23-,25-,26-;22-,23-,24-;2*21-,22-,23-;/m000000./s1.
What are the key properties of 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid?
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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid has a molecular weight of 3646.28 g/mol, XLogP of 14.97, 95 rotatable bonds, 27 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158675144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).