(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide

C122H146FN19O14 — CID 159854034

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(Cc3ccccc3)[nH]2)no1
InChIInChI=1S/C32H31FN6O3.C32H35N5O4.C30H42N4O4.C28H38N4O3/c1-20(30-34-19-26(36-30)22-12-5-6-13-23(22)33)35-31(41)25(38-32-37-24-14-7-8-16-28(24)42-32)18-29(40)39-17-9-15-27(39)21-10-3-2-4-11-21;1-21-16-27(36-41-21)29(38)18-25(19-30(39)37-15-9-14-28(37)24-12-7-4-8-13-24)32(40)34-22(2)31-33-20-26(35-31)17-23-10-5-3-6-11-23;1-21(30-31-20-25(32-30)17-23-9-4-3-5-10-23)16-27(35)26(19-29(37)34-13-7-6-8-22(34)2)33-28(36)18-24-11-14-38-15-12-24;1-19(28-29-18-23(30-28)15-21-9-4-3-5-10-21)14-25(33)24(31-26(34)16-22-11-12-22)17-27(35)32-13-7-6-8-20(32)2/h2-8,10-14,16,19-20,25,27H,9,15,17-18H2,1H3,(H,34,36)(H,35,41)(H,37,38);3-8,10-13,16,20,22,25,28H,9,14-15,17-19H2,1-2H3,(H,33,35)(H,34,40);3-5,9-10,20-22,24,26H,6-8,11-19H2,1-2H3,(H,31,32)(H,33,36);3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,30)(H,31,34)/t20-,25-,27+;22-,25-,28+;21-,22+,26+;19-,20+,24+/m0011/s1
InChIKeyNQHKIXBCZAYVFM-IADIEQINSA-N
MW2121.63 g/mol
LogP19.18
Rot. Bonds42

About (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide

(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide (PubChem CID 159854034) has the molecular formula C122H146FN19O14 and a molecular weight of 2121.63 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
PubChem CID159854034
Molecular FormulaC122H146FN19O14
Molecular Weight2121.63 g/mol
Exact Mass2120.13
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(Cc3ccccc3)[nH]2)no1
InChIInChI=1S/C32H31FN6O3.C32H35N5O4.C30H42N4O4.C28H38N4O3/c1-20(30-34-19-26(36-30)22-12-5-6-13-23(22)33)35-31(41)25(38-32-37-24-14-7-8-16-28(24)42-32)18-29(40)39-17-9-15-27(39)21-10-3-2-4-11-21;1-21-16-27(36-41-21)29(38)18-25(19-30(39)37-15-9-14-28(37)24-12-7-4-8-13-24)32(40)34-22(2)31-33-20-26(35-31)17-23-10-5-3-6-11-23;1-21(30-31-20-25(32-30)17-23-9-4-3-5-10-23)16-27(35)26(19-29(37)34-13-7-6-8-22(34)2)33-28(36)18-24-11-14-38-15-12-24;1-19(28-29-18-23(30-28)15-21-9-4-3-5-10-21)14-25(33)24(31-26(34)16-22-11-12-22)17-27(35)32-13-7-6-8-20(32)2/h2-8,10-14,16,19-20,25,27H,9,15,17-18H2,1H3,(H,34,36)(H,35,41)(H,37,38);3-8,10-13,16,20,22,25,28H,9,14-15,17-19H2,1-2H3,(H,33,35)(H,34,40);3-5,9-10,20-22,24,26H,6-8,11-19H2,1-2H3,(H,31,32)(H,33,36);3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,30)(H,31,34)/t20-,25-,27+;22-,25-,28+;21-,22+,26+;19-,20+,24+/m0011/s1
InChIKeyNQHKIXBCZAYVFM-IADIEQINSA-N
XLogP19.18
TPSA436.89 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002121.63
LogP ≤ 519.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide with MolForge

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Related Compounds

(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-2-oxopentyl]-2-methylpiperidine-1-carboxamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]benzenesulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
CID 160923347
CID 162292432
CID 162292432
N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 163999082
methyl N-[(1S)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67949569
methyl N-[2-[2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77384128
methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 117914987
5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 157088748
N-[3-[(2-hydroxy-4-methylphenyl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-[(3-hydroxy-4-methylphenyl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-(1H-indol-3-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-[(5-methoxy-3-pyridinyl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-[(4-methylfuran-2-yl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-[(2-methyl-1,3-oxazol-5-yl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;5-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 157267222
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-1-one;[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 157883869
4-[[4-[(2S)-butan-2-yl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-[(2R)-butan-2-yl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157914538
(2S)-2-amino-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;benzyl (3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate;(2R)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[1-(4-methyl-3H-indol-2-yl)cyclopropyl]pentanediamide;tert-butyl N-[(2S)-1-[[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]carbamate;(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-3-(methylamino)-4-oxoheptanoic acid;(2S)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 157938365
1-[6-[3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]-2-pyridinyl]-2-(2-fluorophenyl)ethanone;5-[5-(4-fluorophenyl)-3-(oxolan-3-yl)imidazol-4-yl]-N-(3-methoxy-4-pyridinyl)furan-2-carboxamide;5-[5-(4-fluorophenyl)-3-(oxolan-3-ylmethyl)imidazol-4-yl]-N-(3-fluoro-4-pyridinyl)furan-2-carboxamide;5-[5-(4-fluorophenyl)-3-(oxolan-3-ylmethyl)imidazol-4-yl]-N-(2-methoxyphenyl)furan-2-carboxamide
CID 158090640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide (CID 159854034) is (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(Cc3ccccc3)[nH]2)no1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?
The InChIKey is NQHKIXBCZAYVFM-IADIEQINSA-N. The full InChI is InChI=1S/C32H31FN6O3.C32H35N5O4.C30H42N4O4.C28H38N4O3/c1-20(30-34-19-26(36-30)22-12-5-6-13-23(22)33)35-31(41)25(38-32-37-24-14-7-8-16-28(24)42-32)18-29(40)39-17-9-15-27(39)21-10-3-2-4-11-21;1-21-16-27(36-41-21)29(38)18-25(19-30(39)37-15-9-14-28(37)24-12-7-4-8-13-24)32(40)34-22(2)31-33-20-26(35-31)17-23-10-5-3-6-11-23;1-21(30-31-20-25(32-30)17-23-9-4-3-5-10-23)16-27(35)26(19-29(37)34-13-7-6-8-22(34)2)33-28(36)18-24-11-14-38-15-12-24;1-19(28-29-18-23(30-28)15-21-9-4-3-5-10-21)14-25(33)24(31-26(34)16-22-11-12-22)17-27(35)32-13-7-6-8-20(32)2/h2-8,10-14,16,19-20,25,27H,9,15,17-18H2,1H3,(H,34,36)(H,35,41)(H,37,38);3-8,10-13,16,20,22,25,28H,9,14-15,17-19H2,1-2H3,(H,33,35)(H,34,40);3-5,9-10,20-22,24,26H,6-8,11-19H2,1-2H3,(H,31,32)(H,33,36);3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,30)(H,31,34)/t20-,25-,27+;22-,25-,28+;21-,22+,26+;19-,20+,24+/m0011/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide has a molecular weight of 2121.63 g/mol, XLogP of 19.18, 42 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 159854034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).