tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C139H207N15O32 — CID 164963044

IUPACtert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@H](CC)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H](N)C(=O)N21.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.C[C@H]1CNC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C29H34N2O5.C28H33N3O5.C20H34N2O5.C19H32N2O6.C18H31N3O6.C14H24N2O3.C11H19NO2/c1-18-15-30(16-19-13-14-25(31(19)26(18)32)27(33)36-29(2,3)4)28(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24;1-28(2,3)36-26(33)24-13-12-17-14-30(15-23(29)25(32)31(17)24)27(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-9-13-11-12-15(17(24)26-19(3,4)5)22(13)16(23)14(10-2)21-18(25)27-20(6,7)8;1-8-13(20-17(25)27-19(5,6)7)15(23)21-12(11-22)9-10-14(21)16(24)26-18(2,3)4;1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6;1-9-7-15-8-10-5-6-11(16(10)12(9)17)13(18)19-14(2,3)4;1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5-12,18-19,24-25H,13-17H2,1-4H3;4-11,17,22-24H,12-16,29H2,1-3H3;9,13-15H,1,10-12H2,2-8H3,(H,21,25);11-14H,8-10H2,1-7H3,(H,20,25);10-13H,7-9,19H2,1-6H3,(H,20,25);9-11,15H,5-8H2,1-4H3;5,8-9,12H,1,6-7H2,2-4H3/t18-,19+,25-;17-,23+,24+;13-,14+,15+;12-,13+,14+;11-,12+,13+;9-,10+,11-;8-,9+/m0111101/s1
InChIKeyCCJXDWXGZYXXBW-LTVHYNOTSA-N
MW2600.26 g/mol
LogP16.54
Rot. Bonds24

About tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 164963044) has the molecular formula C139H207N15O32 and a molecular weight of 2600.26 g/mol. Its IUPAC name is tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID164963044
Molecular FormulaC139H207N15O32
Molecular Weight2600.26 g/mol
Exact Mass2598.50
IUPAC Nametert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@H](CC)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H](N)C(=O)N21.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.C[C@H]1CNC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C29H34N2O5.C28H33N3O5.C20H34N2O5.C19H32N2O6.C18H31N3O6.C14H24N2O3.C11H19NO2/c1-18-15-30(16-19-13-14-25(31(19)26(18)32)27(33)36-29(2,3)4)28(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24;1-28(2,3)36-26(33)24-13-12-17-14-30(15-23(29)25(32)31(17)24)27(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-9-13-11-12-15(17(24)26-19(3,4)5)22(13)16(23)14(10-2)21-18(25)27-20(6,7)8;1-8-13(20-17(25)27-19(5,6)7)15(23)21-12(11-22)9-10-14(21)16(24)26-18(2,3)4;1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6;1-9-7-15-8-10-5-6-11(16(10)12(9)17)13(18)19-14(2,3)4;1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5-12,18-19,24-25H,13-17H2,1-4H3;4-11,17,22-24H,12-16,29H2,1-3H3;9,13-15H,1,10-12H2,2-8H3,(H,21,25);11-14H,8-10H2,1-7H3,(H,20,25);10-13H,7-9,19H2,1-6H3,(H,20,25);9-11,15H,5-8H2,1-4H3;5,8-9,12H,1,6-7H2,2-4H3/t18-,19+,25-;17-,23+,24+;13-,14+,15+;12-,13+,14+;11-,12+,13+;9-,10+,11-;8-,9+/m0111101/s1
InChIKeyCCJXDWXGZYXXBW-LTVHYNOTSA-N
XLogP16.54
TPSA590.27 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002600.26
LogP ≤ 516.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid
CID 169035460
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 170129960
tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 161414616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 164963044) is tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.C=C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@H](CC)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CN)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H](N)C(=O)N21.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=O)CC[C@H]1C(=O)OC(C)(C)C.C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.C[C@H]1CNC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CCJXDWXGZYXXBW-LTVHYNOTSA-N. The full InChI is InChI=1S/C29H34N2O5.C28H33N3O5.C20H34N2O5.C19H32N2O6.C18H31N3O6.C14H24N2O3.C11H19NO2/c1-18-15-30(16-19-13-14-25(31(19)26(18)32)27(33)36-29(2,3)4)28(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24;1-28(2,3)36-26(33)24-13-12-17-14-30(15-23(29)25(32)31(17)24)27(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-9-13-11-12-15(17(24)26-19(3,4)5)22(13)16(23)14(10-2)21-18(25)27-20(6,7)8;1-8-13(20-17(25)27-19(5,6)7)15(23)21-12(11-22)9-10-14(21)16(24)26-18(2,3)4;1-17(2,3)26-15(24)13-8-7-11(10-22)21(13)14(23)12(9-19)20-16(25)27-18(4,5)6;1-9-7-15-8-10-5-6-11(16(10)12(9)17)13(18)19-14(2,3)4;1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5-12,18-19,24-25H,13-17H2,1-4H3;4-11,17,22-24H,12-16,29H2,1-3H3;9,13-15H,1,10-12H2,2-8H3,(H,21,25);11-14H,8-10H2,1-7H3,(H,20,25);10-13H,7-9,19H2,1-6H3,(H,20,25);9-11,15H,5-8H2,1-4H3;5,8-9,12H,1,6-7H2,2-4H3/t18-,19+,25-;17-,23+,24+;13-,14+,15+;12-,13+,14+;11-,12+,13+;9-,10+,11-;8-,9+/m0111101/s1.
What are the key properties of tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 2600.26 g/mol, XLogP of 16.54, 24 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S,9aR)-4-methyl-5-oxo-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-7-carboxylate;tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;tert-butyl (2S,5S)-5-ethenylpyrrolidine-2-carboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-amino-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;7-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (4S,7S,9aR)-4-methyl-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2,7-dicarboxylate;tert-butyl (2S,5R)-5-formyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 164963044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).