4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide

C124H118F6N28O16 — CID 172955692

About 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide

4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide (PubChem CID 172955692) has the molecular formula C124H118F6N28O16 and a molecular weight of 2370.48 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
• PubChem CID: 172955692
• Molecular Formula: C124H118F6N28O16
• Molecular Weight: 2370.48 g/mol
• Exact Mass: 2368.92
• IUPAC Name: 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
• SMILES: CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(n2nc[nH]c2=O)C1.COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1-n1nn[nH]c1=O.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2N=CNC2=O)c1.Cc1nc(C(=O)NCN2N=NCC2=O)c(O)c2ccc(Oc3ccccc3)cc12.O=c1[nH]cnn1-c1cccc(-c2noc(-c3ccccc3F)n2)c1
• InChI: InChI=1S/C32H35N9O4.C30H36F3N5O2.C26H20F2N4O4.C20H17N5O4.C16H10FN5O2/c1-18-12-23(29(34)42)13-19(2)24(18)15-25(33)31(43)40(20(3)30-35-16-26(36-30)22-8-6-5-7-9-22)17-21-10-11-28(45-4)27(14-21)41-32(44)37-38-39-41;1-3-22-14-24(10-11-25(22)15-37-16-26(17-37)38-29(39)34-19-35-38)20(2)36-40-18-21-9-12-27(23-7-5-4-6-8-23)28(13-21)30(31,32)33;1-14-5-8-20(31-21(14)15-3-2-4-16(11-15)22-23(33)30-13-29-22)32-24(34)25(9-10-25)17-6-7-18-19(12-17)36-26(27,28)35-18;1-12-16-9-14(29-13-5-3-2-4-6-13)7-8-15(16)19(27)18(23-12)20(28)21-11-25-17(26)10-22-24-25;17-13-7-2-1-6-12(13)15-20-14(21-24-15)10-4-3-5-11(8-10)22-16(23)18-9-19-22/h5-14,16,20,25H,15,17,33H2,1-4H3,(H2,34,42)(H,35,36)(H,37,39,44);9-14,19,23,26H,3-8,15-18H2,1-2H3,(H,34,35,39);2-8,11-13,22H,9-10H2,1H3,(H,29,30,33)(H,31,32,34);2-9,27H,10-11H2,1H3,(H,21,28);1-9H,(H,18,19,23)/b;36-20+;;;/t20-,25-;;;;/m0..../s1
• InChIKey: ZICQXWJRKNZOHQ-GJRHCFQLSA-N
• XLogP: 18.53
• TPSA: 574.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.48
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?

The IUPAC name of 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide (CID 172955692) is 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide.

What is the SMILES notation for 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?

The canonical SMILES for 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(n2nc[nH]c2=O)C1.COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1-n1nn[nH]c1=O.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2N=CNC2=O)c1.Cc1nc(C(=O)NCN2N=NCC2=O)c(O)c2ccc(Oc3ccccc3)cc12.O=c1[nH]cnn1-c1cccc(-c2noc(-c3ccccc3F)n2)c1.

What is the InChIKey of 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?

The InChIKey is ZICQXWJRKNZOHQ-GJRHCFQLSA-N. The full InChI is InChI=1S/C32H35N9O4.C30H36F3N5O2.C26H20F2N4O4.C20H17N5O4.C16H10FN5O2/c1-18-12-23(29(34)42)13-19(2)24(18)15-25(33)31(43)40(20(3)30-35-16-26(36-30)22-8-6-5-7-9-22)17-21-10-11-28(45-4)27(14-21)41-32(44)37-38-39-41;1-3-22-14-24(10-11-25(22)15-37-16-26(17-37)38-29(39)34-19-35-38)20(2)36-40-18-21-9-12-27(23-7-5-4-6-8-23)28(13-21)30(31,32)33;1-14-5-8-20(31-21(14)15-3-2-4-16(11-15)22-23(33)30-13-29-22)32-24(34)25(9-10-25)17-6-7-18-19(12-17)36-26(27,28)35-18;1-12-16-9-14(29-13-5-3-2-4-6-13)7-8-15(16)19(27)18(23-12)20(28)21-11-25-17(26)10-22-24-25;17-13-7-2-1-6-12(13)15-20-14(21-24-15)10-4-3-5-11(8-10)22-16(23)18-9-19-22/h5-14,16,20,25H,15,17,33H2,1-4H3,(H2,34,42)(H,35,36)(H,37,39,44);9-14,19,23,26H,3-8,15-18H2,1-2H3,(H,34,35,39);2-8,11-13,22H,9-10H2,1H3,(H,29,30,33)(H,31,32,34);2-9,27H,10-11H2,1H3,(H,21,28);1-9H,(H,18,19,23)/b;36-20+;;;/t20-,25-;;;;/m0..../s1.

What are the key properties of 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide?

4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide has a molecular weight of 2370.48 g/mol, XLogP of 18.53, 33 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-amino-3-[[4-methoxy-3-(5-oxo-1H-tetrazol-4-yl)phenyl]methyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]-4H-1,2,4-triazol-3-one;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-(5-oxo-1,4-dihydroimidazol-4-yl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;2-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-1,2,4-triazol-3-one;4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 172955692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).