ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate

C186H199Cl3F3N25O31 — CID 158572454

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(Cl)ccc2OC)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(C(C)C)c2)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc3ccccc23)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cncc3ccccc23)[nH]1
InChIInChI=1S/C33H34N4O5.C32H33N5O5.C32H38N4O5.C30H33ClN4O6.C30H31F3N4O5.C29H30Cl2N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26;1-2-42-30(39)17-13-23(12-16-29(33)38)35-32(41)28(18-21-8-4-3-5-9-21)37-31(40)27-15-14-26(36-27)25-20-34-19-22-10-6-7-11-24(22)25;1-4-41-30(38)18-14-25(13-17-29(33)37)34-32(40)28(19-22-9-6-5-7-10-22)36-31(39)27-16-15-26(35-27)24-12-8-11-23(20-24)21(2)3;1-3-41-28(37)16-11-21(10-15-27(32)36)33-30(39)25(17-19-7-5-4-6-8-19)35-29(38)24-13-12-23(34-24)22-18-20(31)9-14-26(22)40-2;1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33;1-2-40-26(37)16-12-19(11-15-25(32)36)33-29(39)24(17-18-7-4-3-5-8-18)35-28(38)23-14-13-22(34-23)20-9-6-10-21(30)27(20)31/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-11,13-15,17,19-20,23,28,36H,2,12,16,18H2,1H3,(H2,33,38)(H,35,41)(H,37,40);5-12,14-16,18,20-21,25,28,35H,4,13,17,19H2,1-3H3,(H2,33,37)(H,34,40)(H,36,39);4-9,11-14,16,18,21,25,34H,3,10,15,17H2,1-2H3,(H2,32,36)(H,33,39)(H,35,38);3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-10,12-14,16,19,24,34H,2,11,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,38)/b20-16+;17-13+;18-14+;16-11+;17-13+;16-12+/t24-,29-;23-,28-;25-,28-;21-,25-;20-,25-;19-,24-/m000000/s1
InChIKeyHSGFGADHZBLISR-JHRCYPCSSA-N
MW3444.13 g/mol
LogP23.17
Rot. Bonds80

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 158572454) has the molecular formula C186H199Cl3F3N25O31 and a molecular weight of 3444.13 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
PubChem CID158572454
Molecular FormulaC186H199Cl3F3N25O31
Molecular Weight3444.13 g/mol
Exact Mass3440.38
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(Cl)ccc2OC)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(C(C)C)c2)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc3ccccc23)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cncc3ccccc23)[nH]1
InChIInChI=1S/C33H34N4O5.C32H33N5O5.C32H38N4O5.C30H33ClN4O6.C30H31F3N4O5.C29H30Cl2N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26;1-2-42-30(39)17-13-23(12-16-29(33)38)35-32(41)28(18-21-8-4-3-5-9-21)37-31(40)27-15-14-26(36-27)25-20-34-19-22-10-6-7-11-24(22)25;1-4-41-30(38)18-14-25(13-17-29(33)37)34-32(40)28(19-22-9-6-5-7-10-22)36-31(39)27-16-15-26(35-27)24-12-8-11-23(20-24)21(2)3;1-3-41-28(37)16-11-21(10-15-27(32)36)33-30(39)25(17-19-7-5-4-6-8-19)35-29(38)24-13-12-23(34-24)22-18-20(31)9-14-26(22)40-2;1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33;1-2-40-26(37)16-12-19(11-15-25(32)36)33-29(39)24(17-18-7-4-3-5-8-18)35-28(38)23-14-13-22(34-23)20-9-6-10-21(30)27(20)31/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-11,13-15,17,19-20,23,28,36H,2,12,16,18H2,1H3,(H2,33,38)(H,35,41)(H,37,40);5-12,14-16,18,20-21,25,28,35H,4,13,17,19H2,1-3H3,(H2,33,37)(H,34,40)(H,36,39);4-9,11-14,16,18,21,25,34H,3,10,15,17H2,1-2H3,(H2,32,36)(H,33,39)(H,35,38);3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-10,12-14,16,19,24,34H,2,11,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,38)/b20-16+;17-13+;18-14+;16-11+;17-13+;16-12+/t24-,29-;23-,28-;25-,28-;21-,25-;20-,25-;19-,24-/m000000/s1
InChIKeyHSGFGADHZBLISR-JHRCYPCSSA-N
XLogP23.17
TPSA882.40 Ų
H-Bond Donors24
H-Bond Acceptors32
Rotatable Bonds80
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003444.13
LogP ≤ 523.17
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1032

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (CID 158572454) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(Cl)ccc2OC)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(C(C)C)c2)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc3ccccc23)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cncc3ccccc23)[nH]1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?
The InChIKey is HSGFGADHZBLISR-JHRCYPCSSA-N. The full InChI is InChI=1S/C33H34N4O5.C32H33N5O5.C32H38N4O5.C30H33ClN4O6.C30H31F3N4O5.C29H30Cl2N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26;1-2-42-30(39)17-13-23(12-16-29(33)38)35-32(41)28(18-21-8-4-3-5-9-21)37-31(40)27-15-14-26(36-27)25-20-34-19-22-10-6-7-11-24(22)25;1-4-41-30(38)18-14-25(13-17-29(33)37)34-32(40)28(19-22-9-6-5-7-10-22)36-31(39)27-16-15-26(35-27)24-12-8-11-23(20-24)21(2)3;1-3-41-28(37)16-11-21(10-15-27(32)36)33-30(39)25(17-19-7-5-4-6-8-19)35-29(38)24-13-12-23(34-24)22-18-20(31)9-14-26(22)40-2;1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33;1-2-40-26(37)16-12-19(11-15-25(32)36)33-29(39)24(17-18-7-4-3-5-8-18)35-28(38)23-14-13-22(34-23)20-9-6-10-21(30)27(20)31/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-11,13-15,17,19-20,23,28,36H,2,12,16,18H2,1H3,(H2,33,38)(H,35,41)(H,37,40);5-12,14-16,18,20-21,25,28,35H,4,13,17,19H2,1-3H3,(H2,33,37)(H,34,40)(H,36,39);4-9,11-14,16,18,21,25,34H,3,10,15,17H2,1-2H3,(H2,32,36)(H,33,39)(H,35,38);3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40);3-10,12-14,16,19,24,34H,2,11,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,38)/b20-16+;17-13+;18-14+;16-11+;17-13+;16-12+/t24-,29-;23-,28-;25-,28-;21-,25-;20-,25-;19-,24-/m000000/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 3444.13 g/mol, XLogP of 23.17, 80 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 158572454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).