(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid

C141H181F6N13O22 — CID 158867729

IUPAC(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H54F2N4O6.C36H48F2N4O4.C27H33F2N3O2.2C17H23NO5/c1-29(2)40(48-43(55)56-28-32-17-11-8-12-18-32)42(54)47-30(3)38(52)19-13-14-22-50(39(53)27-51)41(44(4,5)6)37-23-33(35-24-34(45)20-21-36(35)46)26-49(37)25-31-15-9-7-10-16-31;1-23(2)33(39)35(46)40-24(3)31(44)14-10-11-17-42(32(45)22-43)34(36(4,5)6)30-18-26(28-19-27(37)15-16-29(28)38)21-41(30)20-25-12-8-7-9-13-25;1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19;1-11(2)14(16(20)18-12(3)17(21)22)9-15(19)23-10-13-7-5-4-6-8-13;1-13(19)18-15(17(21)22)10-6-3-7-11-16(20)23-12-14-8-4-2-5-9-14/h7-12,15-18,20-21,23-24,26,29-30,40-41,51H,13-14,19,22,25,27-28H2,1-6H3,(H,47,54)(H,48,55);7-9,12-13,15-16,18-19,21,23-24,33-34,43H,10-11,14,17,20,22,39H2,1-6H3,(H,40,46);4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3;4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,21,22);2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,18,19)(H,21,22)/t30-,40-,41-;24-,33-,34-;26-;12-,14-;15-/m00000/s1
InChIKeyJBLKGMGNHNDZET-WUGLLUPOSA-N
MW2524.06 g/mol
LogP22.19
Rot. Bonds60

About (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid

(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid (PubChem CID 158867729) has the molecular formula C141H181F6N13O22 and a molecular weight of 2524.06 g/mol. Its IUPAC name is (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid
PubChem CID158867729
Molecular FormulaC141H181F6N13O22
Molecular Weight2524.06 g/mol
Exact Mass2522.33
IUPAC Name(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H54F2N4O6.C36H48F2N4O4.C27H33F2N3O2.2C17H23NO5/c1-29(2)40(48-43(55)56-28-32-17-11-8-12-18-32)42(54)47-30(3)38(52)19-13-14-22-50(39(53)27-51)41(44(4,5)6)37-23-33(35-24-34(45)20-21-36(35)46)26-49(37)25-31-15-9-7-10-16-31;1-23(2)33(39)35(46)40-24(3)31(44)14-10-11-17-42(32(45)22-43)34(36(4,5)6)30-18-26(28-19-27(37)15-16-29(28)38)21-41(30)20-25-12-8-7-9-13-25;1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19;1-11(2)14(16(20)18-12(3)17(21)22)9-15(19)23-10-13-7-5-4-6-8-13;1-13(19)18-15(17(21)22)10-6-3-7-11-16(20)23-12-14-8-4-2-5-9-14/h7-12,15-18,20-21,23-24,26,29-30,40-41,51H,13-14,19,22,25,27-28H2,1-6H3,(H,47,54)(H,48,55);7-9,12-13,15-16,18-19,21,23-24,33-34,43H,10-11,14,17,20,22,39H2,1-6H3,(H,40,46);4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3;4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,21,22);2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,18,19)(H,21,22)/t30-,40-,41-;24-,33-,34-;26-;12-,14-;15-/m00000/s1
InChIKeyJBLKGMGNHNDZET-WUGLLUPOSA-N
XLogP22.19
TPSA504.52 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds60
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002524.06
LogP ≤ 522.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid
CID 135196458
(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
CID 134175483
(2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid
CID 160534369
(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
CID 175168887
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 135140822
(2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 139432827
(2R,6S)-6-acetamido-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-10-(methylamino)-5-oxodecanoic acid;(2R)-3-[3-[2-[2-[2-[(5S)-5-acetamido-9-(methylamino)-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid;(2S)-N-[(5S)-5-acetamido-9-(methylamino)-4-oxononyl]-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;(2R,5S)-5-[[(2S,5S)-5-acetamido-9-(methylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxohexanoic acid
CID 159942267
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
CID 130469316
(2R)-3-[3-[2-[2-[2-[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
CID 139432791
(2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
CID 145216322
dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate
CID 156697932
(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 135196533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid (CID 158867729) is (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid is CC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid?
The InChIKey is JBLKGMGNHNDZET-WUGLLUPOSA-N. The full InChI is InChI=1S/C44H54F2N4O6.C36H48F2N4O4.C27H33F2N3O2.2C17H23NO5/c1-29(2)40(48-43(55)56-28-32-17-11-8-12-18-32)42(54)47-30(3)38(52)19-13-14-22-50(39(53)27-51)41(44(4,5)6)37-23-33(35-24-34(45)20-21-36(35)46)26-49(37)25-31-15-9-7-10-16-31;1-23(2)33(39)35(46)40-24(3)31(44)14-10-11-17-42(32(45)22-43)34(36(4,5)6)30-18-26(28-19-27(37)15-16-29(28)38)21-41(30)20-25-12-8-7-9-13-25;1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19;1-11(2)14(16(20)18-12(3)17(21)22)9-15(19)23-10-13-7-5-4-6-8-13;1-13(19)18-15(17(21)22)10-6-3-7-11-16(20)23-12-14-8-4-2-5-9-14/h7-12,15-18,20-21,23-24,26,29-30,40-41,51H,13-14,19,22,25,27-28H2,1-6H3,(H,47,54)(H,48,55);7-9,12-13,15-16,18-19,21,23-24,33-34,43H,10-11,14,17,20,22,39H2,1-6H3,(H,40,46);4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3;4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,21,22);2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,18,19)(H,21,22)/t30-,40-,41-;24-,33-,34-;26-;12-,14-;15-/m00000/s1.
What are the key properties of (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid?
(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid has a molecular weight of 2524.06 g/mol, XLogP of 22.19, 60 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 158867729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).