N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide

C113H96F10N16O11 — CID 167655520

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide
SMILESCC(C)c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)no1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc4c(c3)CC=C(O)C4)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3nc4ccccc4[nH]c3=O)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C31H27F2N3O3.C29H23F2N5O3.C27H26F2N4O3.C26H20F4N4O2/c32-27-8-2-18(13-28(27)33)11-24(16-29(38)23-4-3-21-15-25(37)6-5-20(21)14-23)31(39)36-17-19-1-7-26-22(12-19)9-10-35-30(26)34;30-21-8-6-16(13-22(21)31)11-19(14-25(37)26-29(39)36-24-4-2-1-3-23(24)35-26)28(38)34-15-17-5-7-20-18(12-17)9-10-33-27(20)32;1-15(2)25-14-23(33-36-25)27(35)32-22(13-17-4-7-20(28)21(29)12-17)24(34)8-5-16-3-6-19-18(11-16)9-10-31-26(19)30;27-18-10-17(11-19(28)12-18)25(35)34-23(9-14-2-4-21(29)22(30)8-14)26(36)33-13-15-1-3-20-16(7-15)5-6-32-24(20)31/h1-4,6-10,12-14,24,37H,5,11,15-17H2,(H2,34,35)(H,36,39);1-10,12-13,19H,11,14-15H2,(H2,32,33)(H,34,38)(H,36,39);3-4,6-7,9-12,14-15,22H,5,8,13H2,1-2H3,(H2,30,31)(H,32,35);1-8,10-12,23H,9,13H2,(H2,31,32)(H,33,36)(H,34,35)/t24-;19-;22-;23-/m1100/s1
InChIKeyREWDQQWQCQHGKZ-MNTLIYMLSA-N
MW2044.09 g/mol
LogP18.24
Rot. Bonds32

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide (PubChem CID 167655520) has the molecular formula C113H96F10N16O11 and a molecular weight of 2044.09 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide
PubChem CID167655520
Molecular FormulaC113H96F10N16O11
Molecular Weight2044.09 g/mol
Exact Mass2042.73
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide
SMILESCC(C)c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)no1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc4c(c3)CC=C(O)C4)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3nc4ccccc4[nH]c3=O)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C31H27F2N3O3.C29H23F2N5O3.C27H26F2N4O3.C26H20F4N4O2/c32-27-8-2-18(13-28(27)33)11-24(16-29(38)23-4-3-21-15-25(37)6-5-20(21)14-23)31(39)36-17-19-1-7-26-22(12-19)9-10-35-30(26)34;30-21-8-6-16(13-22(21)31)11-19(14-25(37)26-29(39)36-24-4-2-1-3-23(24)35-26)28(38)34-15-17-5-7-20-18(12-17)9-10-33-27(20)32;1-15(2)25-14-23(33-36-25)27(35)32-22(13-17-4-7-20(28)21(29)12-17)24(34)8-5-16-3-6-19-18(11-16)9-10-31-26(19)30;27-18-10-17(11-19(28)12-18)25(35)34-23(9-14-2-4-21(29)22(30)8-14)26(36)33-13-15-1-3-20-16(7-15)5-6-32-24(20)31/h1-4,6-10,12-14,24,37H,5,11,15-17H2,(H2,34,35)(H,36,39);1-10,12-13,19H,11,14-15H2,(H2,32,33)(H,34,38)(H,36,39);3-4,6-7,9-12,14-15,22H,5,8,13H2,1-2H3,(H2,30,31)(H,32,35);1-8,10-12,23H,9,13H2,(H2,31,32)(H,33,36)(H,34,35)/t24-;19-;22-;23-/m1100/s1
InChIKeyREWDQQWQCQHGKZ-MNTLIYMLSA-N
XLogP18.24
TPSA444.36 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002044.09
LogP ≤ 518.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide (CID 167655520) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide is CC(C)c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)no1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc4c(c3)CC=C(O)C4)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3nc4ccccc4[nH]c3=O)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cc(F)cc(F)c3)ccc12.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide?
The InChIKey is REWDQQWQCQHGKZ-MNTLIYMLSA-N. The full InChI is InChI=1S/C31H27F2N3O3.C29H23F2N5O3.C27H26F2N4O3.C26H20F4N4O2/c32-27-8-2-18(13-28(27)33)11-24(16-29(38)23-4-3-21-15-25(37)6-5-20(21)14-23)31(39)36-17-19-1-7-26-22(12-19)9-10-35-30(26)34;30-21-8-6-16(13-22(21)31)11-19(14-25(37)26-29(39)36-24-4-2-1-3-23(24)35-26)28(38)34-15-17-5-7-20-18(12-17)9-10-33-27(20)32;1-15(2)25-14-23(33-36-25)27(35)32-22(13-17-4-7-20(28)21(29)12-17)24(34)8-5-16-3-6-19-18(11-16)9-10-31-26(19)30;27-18-10-17(11-19(28)12-18)25(35)34-23(9-14-2-4-21(29)22(30)8-14)26(36)33-13-15-1-3-20-16(7-15)5-6-32-24(20)31/h1-4,6-10,12-14,24,37H,5,11,15-17H2,(H2,34,35)(H,36,39);1-10,12-13,19H,11,14-15H2,(H2,32,33)(H,34,38)(H,36,39);3-4,6-7,9-12,14-15,22H,5,8,13H2,1-2H3,(H2,30,31)(H,32,35);1-8,10-12,23H,9,13H2,(H2,31,32)(H,33,36)(H,34,35)/t24-;19-;22-;23-/m1100/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide has a molecular weight of 2044.09 g/mol, XLogP of 18.24, 32 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3,5-difluorobenzamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(6-hydroxy-5,8-dihydronaphthalen-2-yl)-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butanamide is sourced from PubChem (CID 167655520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).