benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C126H205BrN20O29 — CID 159957937

IUPACbenzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.COC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)C21.COC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(Cc3ccc(CBr)cc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C27H41BrN4O4.C27H40N4O6.C19H34N4O4.C19H33N3O5.C18H30N2O5.C16H27N3O5/c1-18-7-12-22-13-14-31(16-21-10-8-20(15-28)9-11-21)17-23(25(34)32(18)22)29-24(33)19(2)30(6)26(35)36-27(3,4)5;1-18-12-13-21-14-15-30(26(35)36-17-20-10-8-7-9-11-20)16-22(24(33)31(18)21)28-23(32)19(2)29(6)25(34)37-27(3,4)5;1-12-7-8-14-9-10-20-11-15(17(25)23(12)14)21-16(24)13(2)22(6)18(26)27-19(3,4)5;1-18(2,3)26-16(24)14-8-7-12-9-10-20-11-13(15(23)22(12)14)21-17(25)27-19(4,5)6;1-18(2,3)25-17(23)20-13-10-19-9-5-6-11-7-8-12(16(22)24-4)14(11)15(13)21;1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h8-11,18-19,22-23H,7,12-17H2,1-6H3,(H,29,33);7-11,18-19,21-22H,12-17H2,1-6H3,(H,28,32);12-15,20H,7-11H2,1-6H3,(H,21,24);12-14,20H,7-11H2,1-6H3,(H,21,25);11-14,19H,5-10H2,1-4H3,(H,20,23);10-12,17H,5-9H2,1-4H3,(H,18,22)/t18-,19+,22-,23+;18-,19+,21-,22+;12-,13+,14-,15+;12-,13+,14+;11-,12+,13-,14?;10-,11+,12+/m111101/s1
InChIKeyOCYLJTCOLIWLHH-GDZDRUQESA-N
MW2544.04 g/mol
LogP11.78
Rot. Bonds20

About benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 159957937) has the molecular formula C126H205BrN20O29 and a molecular weight of 2544.04 g/mol. Its IUPAC name is benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID159957937
Molecular FormulaC126H205BrN20O29
Molecular Weight2544.04 g/mol
Exact Mass2541.44
IUPAC Namebenzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.COC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)C21.COC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(Cc3ccc(CBr)cc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C27H41BrN4O4.C27H40N4O6.C19H34N4O4.C19H33N3O5.C18H30N2O5.C16H27N3O5/c1-18-7-12-22-13-14-31(16-21-10-8-20(15-28)9-11-21)17-23(25(34)32(18)22)29-24(33)19(2)30(6)26(35)36-27(3,4)5;1-18-12-13-21-14-15-30(26(35)36-17-20-10-8-7-9-11-20)16-22(24(33)31(18)21)28-23(32)19(2)29(6)25(34)37-27(3,4)5;1-12-7-8-14-9-10-20-11-15(17(25)23(12)14)21-16(24)13(2)22(6)18(26)27-19(3,4)5;1-18(2,3)26-16(24)14-8-7-12-9-10-20-11-13(15(23)22(12)14)21-17(25)27-19(4,5)6;1-18(2,3)25-17(23)20-13-10-19-9-5-6-11-7-8-12(16(22)24-4)14(11)15(13)21;1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h8-11,18-19,22-23H,7,12-17H2,1-6H3,(H,29,33);7-11,18-19,21-22H,12-17H2,1-6H3,(H,28,32);12-15,20H,7-11H2,1-6H3,(H,21,24);12-14,20H,7-11H2,1-6H3,(H,21,25);11-14,19H,5-10H2,1-4H3,(H,20,23);10-12,17H,5-9H2,1-4H3,(H,18,22)/t18-,19+,22-,23+;18-,19+,21-,22+;12-,13+,14-,15+;12-,13+,14+;11-,12+,13-,14?;10-,11+,12+/m111101/s1
InChIKeyOCYLJTCOLIWLHH-GDZDRUQESA-N
XLogP11.78
TPSA569.33 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002544.04
LogP ≤ 511.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 171790011
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163203451
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789957
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 53486800
benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858477
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357
tert-butyl N-[(5S,8S,10aR)-8-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 167590529
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 159957937) is benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is CC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.COC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)C21.COC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCN(Cc3ccc(CBr)cc3)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.C[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is OCYLJTCOLIWLHH-GDZDRUQESA-N. The full InChI is InChI=1S/C27H41BrN4O4.C27H40N4O6.C19H34N4O4.C19H33N3O5.C18H30N2O5.C16H27N3O5/c1-18-7-12-22-13-14-31(16-21-10-8-20(15-28)9-11-21)17-23(25(34)32(18)22)29-24(33)19(2)30(6)26(35)36-27(3,4)5;1-18-12-13-21-14-15-30(26(35)36-17-20-10-8-7-9-11-20)16-22(24(33)31(18)21)28-23(32)19(2)29(6)25(34)37-27(3,4)5;1-12-7-8-14-9-10-20-11-15(17(25)23(12)14)21-16(24)13(2)22(6)18(26)27-19(3,4)5;1-18(2,3)26-16(24)14-8-7-12-9-10-20-11-13(15(23)22(12)14)21-17(25)27-19(4,5)6;1-18(2,3)25-17(23)20-13-10-19-9-5-6-11-7-8-12(16(22)24-4)14(11)15(13)21;1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h8-11,18-19,22-23H,7,12-17H2,1-6H3,(H,29,33);7-11,18-19,21-22H,12-17H2,1-6H3,(H,28,32);12-15,20H,7-11H2,1-6H3,(H,21,24);12-14,20H,7-11H2,1-6H3,(H,21,25);11-14,19H,5-10H2,1-4H3,(H,20,23);10-12,17H,5-9H2,1-4H3,(H,18,22)/t18-,19+,22-,23+;18-,19+,21-,22+;12-,13+,14-,15+;12-,13+,14+;11-,12+,13-,14?;10-,11+,12+/m111101/s1.
What are the key properties of benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 2544.04 g/mol, XLogP of 11.78, 20 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,8R,10aR)-8-methyl-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-3-[[4-(bromomethyl)phenyl]methyl]-8-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(5S,8R,10aR)-8-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate;methyl (6S,8R,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-2,3,4,5,6,7a,8,9,10,10a-decahydro-1H-cyclopenta[e]azonine-8-carboxylate;methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 159957937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).