N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium

C199H275N22O35Pd- — CID 161278880

IUPACN-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium
SMILESCCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H]3CN(OC)C3=O)cc2)cc1.CON1C[C@@H](N)C1=O.[CH3-].[H][H].[Pd]
InChIInChI=1S/2C52H69N5O9.C47H62N4O8.C43H62N6O7.C4H8N2O2.CH3.Pd.H2/c2*1-5-7-10-19-43(46(58)33-42-34-57(65-4)50(42)62)54-48(60)36(3)32-47(59)45-21-15-31-56(45)51(63)44(20-13-14-30-53-52(64)66-35-38-17-11-9-12-18-38)55-49(61)41-28-26-40(27-29-41)39-24-22-37(23-25-39)16-8-6-2;1-4-6-9-19-40(46(56)57)50-43(53)33(3)31-42(52)41-20-14-30-51(41)45(55)39(18-12-13-29-48-47(58)59-32-35-16-10-8-11-17-35)49-44(54)38-27-25-37(26-28-38)36-23-21-34(22-24-36)15-7-5-2;1-4-5-11-30-15-17-31(18-16-30)32-19-21-33(22-20-32)41(53)47-36(13-7-9-24-45)43(55)48-25-10-14-37(48)39(51)26-29(2)40(52)46-35(12-6-8-23-44)38(50)27-34-28-49(56-3)42(34)54;1-8-6-2-3(5)4(6)7;;;/h2*9,11-12,17-18,22-29,36,42-45H,5-8,10,13-16,19-21,30-35H2,1-4H3,(H,53,64)(H,54,60)(H,55,61);8,10-11,16-17,21-28,33,39-41H,4-7,9,12-15,18-20,29-32H2,1-3H3,(H,48,58)(H,49,54)(H,50,53)(H,56,57);15-22,29,34-37H,4-14,23-28,44-45H2,1-3H3,(H,46,52)(H,47,53);3H,2,5H2,1H3;1H3;;1H/q;;;;;-1;;/t2*36-,42-,43+,44+,45+;33-,39+,40+,41+;29-,34-,35+,36+,37+;3-;;;/m11111.../s1
InChIKeyYJSSDXDHEOHHNQ-ZWFIFJGRSA-N
MW3641.93 g/mol
LogP26.18
Rot. Bonds103

About N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium

N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium (PubChem CID 161278880) has the molecular formula C199H275N22O35Pd- and a molecular weight of 3641.93 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium
PubChem CID161278880
Molecular FormulaC199H275N22O35Pd-
Molecular Weight3641.93 g/mol
Exact Mass3638.95
IUPAC NameN-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium
SMILESCCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H]3CN(OC)C3=O)cc2)cc1.CON1C[C@@H](N)C1=O.[CH3-].[H][H].[Pd]
InChIInChI=1S/2C52H69N5O9.C47H62N4O8.C43H62N6O7.C4H8N2O2.CH3.Pd.H2/c2*1-5-7-10-19-43(46(58)33-42-34-57(65-4)50(42)62)54-48(60)36(3)32-47(59)45-21-15-31-56(45)51(63)44(20-13-14-30-53-52(64)66-35-38-17-11-9-12-18-38)55-49(61)41-28-26-40(27-29-41)39-24-22-37(23-25-39)16-8-6-2;1-4-6-9-19-40(46(56)57)50-43(53)33(3)31-42(52)41-20-14-30-51(41)45(55)39(18-12-13-29-48-47(58)59-32-35-16-10-8-11-17-35)49-44(54)38-27-25-37(26-28-38)36-23-21-34(22-24-36)15-7-5-2;1-4-5-11-30-15-17-31(18-16-30)32-19-21-33(22-20-32)41(53)47-36(13-7-9-24-45)43(55)48-25-10-14-37(48)39(51)26-29(2)40(52)46-35(12-6-8-23-44)38(50)27-34-28-49(56-3)42(34)54;1-8-6-2-3(5)4(6)7;;;/h2*9,11-12,17-18,22-29,36,42-45H,5-8,10,13-16,19-21,30-35H2,1-4H3,(H,53,64)(H,54,60)(H,55,61);8,10-11,16-17,21-28,33,39-41H,4-7,9,12-15,18-20,29-32H2,1-3H3,(H,48,58)(H,49,54)(H,50,53)(H,56,57);15-22,29,34-37H,4-14,23-28,44-45H2,1-3H3,(H,46,52)(H,47,53);3H,2,5H2,1H3;1H3;;1H/q;;;;;-1;;/t2*36-,42-,43+,44+,45+;33-,39+,40+,41+;29-,34-,35+,36+,37+;3-;;;/m11111.../s1
InChIKeyYJSSDXDHEOHHNQ-ZWFIFJGRSA-N
XLogP26.18
TPSA782.04 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds103
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003641.93
LogP ≤ 526.18
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Analyze N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium with MolForge

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Related Compounds

[(3S)-3-(azetidin-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone;benzoic acid;benzyl (3S)-3-aminopyrrolidine-1-carboxylate;benzyl (3S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-[[(3S)-pyrrolidin-3-yl]methyl]azetidine-1-carboxylate;4-(3-methylphenyl)benzoic acid;phenyl-[(3S)-3-[[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 160510353
(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-5-methyl-2-oxohexan-3-yl]-2-methyl-4-oxononanamide;bis((3R)-3-amino-1-methoxyazetidin-2-one);benzyl 2-[(3R)-1-hydroxy-2-oxoazetidin-3-yl]acetate;benzyl 2-[(3R)-1-methoxy-2-oxoazetidin-3-yl]acetate;bis((2R,5S)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-N-[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-5-methyl-2-oxohexan-3-yl]-2-methyl-4-oxodecanamide);(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 157106751
(2S)-6-acetamido-2-(2-oxopyrrolidin-1-yl)hexanamide;4-acetyl-N-[(5S)-6-amino-6-oxo-5-(2-oxopyrrolidin-1-yl)hexyl]benzamide;bis((2S)-6-amino-2-(2-oxopyrrolidin-1-yl)hexanamide);benzyl N-[(5S)-6-amino-6-oxo-5-(2-oxopyrrolidin-1-yl)hexyl]carbamate;bis(2,5-dioxopyrrolidin-1-yl) benzene-1,4-dicarboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[[(5S)-6-amino-6-oxo-5-(2-oxopyrrolidin-1-yl)hexyl]carbamoyl]benzoate
CID 157143335
(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 157446857
N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid
CID 157470061
(3R)-3-amino-1-methoxyazetidin-2-one;benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate;(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid
CID 157486631
5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-2,5-diazaspiro[3.4]octan-3-one;benzyl N-[1-[2-[2-(2-amino-3-hydroxybutanoyl)-3-oxo-2,5-diazaspiro[3.4]octane-5-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate;benzyl 2-(2-amino-3-methylbutanoyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 2-(2,3-dimethylbutanoyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 3-oxo-1-phenyl-5-azaspiro[3.4]octane-5-carboxylate;2,5-bis(2-amino-3-hydroxybutanoyl)-2,5-diazaspiro[3.4]octan-3-one;1-phenyl-5-azaspiro[3.4]octan-3-one
CID 157750068
benzyl 2-[(3R)-1-hydroxy-2-oxoazetidin-3-yl]acetate;benzyl 2-[(3R)-1-(2-methoxy-2-oxoethoxy)-2-oxoazetidin-3-yl]acetate;(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]oxyacetate;bis(methyl 2-[(3R)-3-amino-2-oxoazetidin-1-yl]oxyacetate);methyl 2-bromoacetate;bis(methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]oxyacetate)
CID 157974107
CID 158122628
CID 158122628
N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate;carbanide;palladium
CID 158491699
(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide;N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpiperidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
CID 159172786
5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-2,5-diazaspiro[3.4]octan-3-one;2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one;benzyl N-[1-[2-[2-(2-amino-3-hydroxybutanoyl)-3-oxo-2,5-diazaspiro[3.4]octane-5-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate;benzyl 2-(2-amino-3-methylbutanoyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 2-(2,3-dimethylbutanoyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate;benzyl 3-oxo-1-phenyl-5-azaspiro[3.4]octane-5-carboxylate;1-phenyl-5-azaspiro[3.4]octan-3-one
CID 159576018

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium?
The IUPAC name of N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium (CID 161278880) is N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium.
What is the SMILES notation for N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium?
The canonical SMILES for N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(OC)C1=O.CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H]3CN(OC)C3=O)cc2)cc1.CON1C[C@@H](N)C1=O.[CH3-].[H][H].[Pd].
What is the InChIKey of N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium?
The InChIKey is YJSSDXDHEOHHNQ-ZWFIFJGRSA-N. The full InChI is InChI=1S/2C52H69N5O9.C47H62N4O8.C43H62N6O7.C4H8N2O2.CH3.Pd.H2/c2*1-5-7-10-19-43(46(58)33-42-34-57(65-4)50(42)62)54-48(60)36(3)32-47(59)45-21-15-31-56(45)51(63)44(20-13-14-30-53-52(64)66-35-38-17-11-9-12-18-38)55-49(61)41-28-26-40(27-29-41)39-24-22-37(23-25-39)16-8-6-2;1-4-6-9-19-40(46(56)57)50-43(53)33(3)31-42(52)41-20-14-30-51(41)45(55)39(18-12-13-29-48-47(58)59-32-35-16-10-8-11-17-35)49-44(54)38-27-25-37(26-28-38)36-23-21-34(22-24-36)15-7-5-2;1-4-5-11-30-15-17-31(18-16-30)32-19-21-33(22-20-32)41(53)47-36(13-7-9-24-45)43(55)48-25-10-14-37(48)39(51)26-29(2)40(52)46-35(12-6-8-23-44)38(50)27-34-28-49(56-3)42(34)54;1-8-6-2-3(5)4(6)7;;;/h2*9,11-12,17-18,22-29,36,42-45H,5-8,10,13-16,19-21,30-35H2,1-4H3,(H,53,64)(H,54,60)(H,55,61);8,10-11,16-17,21-28,33,39-41H,4-7,9,12-15,18-20,29-32H2,1-3H3,(H,48,58)(H,49,54)(H,50,53)(H,56,57);15-22,29,34-37H,4-14,23-28,44-45H2,1-3H3,(H,46,52)(H,47,53);3H,2,5H2,1H3;1H3;;1H/q;;;;;-1;;/t2*36-,42-,43+,44+,45+;33-,39+,40+,41+;29-,34-,35+,36+,37+;3-;;;/m11111.../s1.
What are the key properties of N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium?
N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium has a molecular weight of 3641.93 g/mol, XLogP of 26.18, 103 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(3S)-7-amino-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxoheptan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide;(3R)-3-amino-1-methoxyazetidin-2-one;bis(benzyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2S)-2-[(3R)-4-[[(3S)-1-[(3R)-1-methoxy-2-oxoazetidin-3-yl]-2-oxooctan-3-yl]amino]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate);(2S)-2-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;carbanide;molecular hydrogen;palladium is sourced from PubChem (CID 161278880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).