(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

C103H139N11O19 — CID 157486631

IUPAC(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
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)O.CON1C[C@@H](N)C1=O
InChIInChI=1S/C52H69N5O9.C47H62N4O8.C4H8N2O2/c1-5-7-10-19-43(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;1-8-6-2-3(5)4(6)7/h9,11-12,17-18,22-29,36,42-45H,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);3H,2,5H2,1H3/t36-,42-,43+,44+,45+;33-,39+,40+,41+;3-/m111/s1
InChIKeyBWUDWOWIJWBLPP-HZVZGZMISA-N
MW1835.30 g/mol
LogP13.87
Rot. Bonds52

About (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

(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 (PubChem CID 157486631) has the molecular formula C103H139N11O19 and a molecular weight of 1835.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157486631
Molecular FormulaC103H139N11O19
Molecular Weight1835.30 g/mol
Exact Mass1834.02
IUPAC Name(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
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)O.CON1C[C@@H](N)C1=O
InChIInChI=1S/C52H69N5O9.C47H62N4O8.C4H8N2O2/c1-5-7-10-19-43(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;1-8-6-2-3(5)4(6)7/h9,11-12,17-18,22-29,36,42-45H,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);3H,2,5H2,1H3/t36-,42-,43+,44+,45+;33-,39+,40+,41+;3-/m111/s1
InChIKeyBWUDWOWIJWBLPP-HZVZGZMISA-N
XLogP13.87
TPSA407.29 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds52
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001835.30
LogP ≤ 513.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]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
CID 44514664
(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
CID 58264182
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
CID 58264264
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58351887
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58351898
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58351899
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 89762719
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]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate
CID 157069046
(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)-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)O.CON1C[C@@H](N)C1=O.
What is the InChIKey of (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?
The InChIKey is BWUDWOWIJWBLPP-HZVZGZMISA-N. The full InChI is InChI=1S/C52H69N5O9.C47H62N4O8.C4H8N2O2/c1-5-7-10-19-43(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;1-8-6-2-3(5)4(6)7/h9,11-12,17-18,22-29,36,42-45H,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);3H,2,5H2,1H3/t36-,42-,43+,44+,45+;33-,39+,40+,41+;3-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1835.30 g/mol, XLogP of 13.87, 52 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157486631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).