benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate

C97H129N9O37 — CID 90747432

IUPACbenzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.COC(=O)C1CCC[C@H](C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)N1.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N21.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OC[C@H](C)C(=O)N21.COC(=O)c1cccc(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)n1.COC(=O)c1cccc(C(O)O)n1
InChIInChI=1S/C23H32N2O8.C23H26N2O8.C16H24N2O7.C15H21NO5.C12H17NO5.C8H9NO4/c2*1-23(2,3)33-22(29)25-18(21(28)31-13-15-9-6-5-7-10-15)14-32-20(27)17-12-8-11-16(24-17)19(26)30-4;1-16(2,3)25-15(22)17-9-8-24-14(21)11-7-5-6-10(13(20)23-4)18(11)12(9)19;1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11;1-7-6-18-12(16)9-5-3-4-8(11(15)17-2)13(9)10(7)14;1-13-8(12)6-4-2-3-5(9-6)7(10)11/h5-7,9-10,16-18,24H,8,11-14H2,1-4H3,(H,25,29);5-12,18H,13-14H2,1-4H3,(H,25,29);9-11H,5-8H2,1-4H3,(H,17,22);4-8,12,17H,9-10H2,1-3H3,(H,16,19);7-9H,3-6H2,1-2H3;2-4,7,10-11H,1H3/t16?,17-,18+;18-;9?,10-,11+;12-;7-,8-,9+;/m10000./s1
InChIKeyNWEIRPNZCGGLQI-UNYZDXPSSA-N
MW2013.12 g/mol
LogP6.44
Rot. Bonds26

About benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate

benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate (PubChem CID 90747432) has the molecular formula C97H129N9O37 and a molecular weight of 2013.12 g/mol. Its IUPAC name is benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebenzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
PubChem CID90747432
Molecular FormulaC97H129N9O37
Molecular Weight2013.12 g/mol
Exact Mass2011.85
IUPAC Namebenzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.COC(=O)C1CCC[C@H](C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)N1.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N21.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OC[C@H](C)C(=O)N21.COC(=O)c1cccc(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)n1.COC(=O)c1cccc(C(O)O)n1
InChIInChI=1S/C23H32N2O8.C23H26N2O8.C16H24N2O7.C15H21NO5.C12H17NO5.C8H9NO4/c2*1-23(2,3)33-22(29)25-18(21(28)31-13-15-9-6-5-7-10-15)14-32-20(27)17-12-8-11-16(24-17)19(26)30-4;1-16(2,3)25-15(22)17-9-8-24-14(21)11-7-5-6-10(13(20)23-4)18(11)12(9)19;1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11;1-7-6-18-12(16)9-5-3-4-8(11(15)17-2)13(9)10(7)14;1-13-8(12)6-4-2-3-5(9-6)7(10)11/h5-7,9-10,16-18,24H,8,11-14H2,1-4H3,(H,25,29);5-12,18H,13-14H2,1-4H3,(H,25,29);9-11H,5-8H2,1-4H3,(H,17,22);4-8,12,17H,9-10H2,1-3H3,(H,16,19);7-9H,3-6H2,1-2H3;2-4,7,10-11H,1H3/t16?,17-,18+;18-;9?,10-,11+;12-;7-,8-,9+;/m10000./s1
InChIKeyNWEIRPNZCGGLQI-UNYZDXPSSA-N
XLogP6.44
TPSA608.04 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.12
LogP ≤ 56.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
CID 118728019
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate
CID 158225734
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpyridine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 161556637
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083866
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083867
6-[[2-[(6-Carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 157307242
Lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methane;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide
CID 157960830
6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 158339020
Lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;6-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;hydroxide
CID 159047725
Lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide
CID 160519255
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S)-2,3-dimethylbutanoyl fluoride;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[2,3-dimethylbutanoyl(methyl)amino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;terbium
CID 161354534
1-O-benzyl 2-O-ethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1,2-dicarboxylate;benzyl 2-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;butane;ethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-2-carboxylate;ethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylate;1-phenylpropan-1-one;propane
CID 161811114

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate?
The IUPAC name of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate (CID 90747432) is benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.COC(=O)C1CCC[C@H](C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)N1.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N21.COC(=O)[C@@H]1CCC[C@@H]2C(=O)OC[C@H](C)C(=O)N21.COC(=O)c1cccc(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)n1.COC(=O)c1cccc(C(O)O)n1.
What is the InChIKey of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate?
The InChIKey is NWEIRPNZCGGLQI-UNYZDXPSSA-N. The full InChI is InChI=1S/C23H32N2O8.C23H26N2O8.C16H24N2O7.C15H21NO5.C12H17NO5.C8H9NO4/c2*1-23(2,3)33-22(29)25-18(21(28)31-13-15-9-6-5-7-10-15)14-32-20(27)17-12-8-11-16(24-17)19(26)30-4;1-16(2,3)25-15(22)17-9-8-24-14(21)11-7-5-6-10(13(20)23-4)18(11)12(9)19;1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11;1-7-6-18-12(16)9-5-3-4-8(11(15)17-2)13(9)10(7)14;1-13-8(12)6-4-2-3-5(9-6)7(10)11/h5-7,9-10,16-18,24H,8,11-14H2,1-4H3,(H,25,29);5-12,18H,13-14H2,1-4H3,(H,25,29);9-11H,5-8H2,1-4H3,(H,17,22);4-8,12,17H,9-10H2,1-3H3,(H,16,19);7-9H,3-6H2,1-2H3;2-4,7,10-11H,1H3/t16?,17-,18+;18-;9?,10-,11+;12-;7-,8-,9+;/m10000./s1.
What are the key properties of benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate?
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate has a molecular weight of 2013.12 g/mol, XLogP of 6.44, 26 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (4S,7S,10aR)-4-methyl-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl 6-(dihydroxymethyl)pyridine-2-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (6R)-piperidine-2,6-dicarboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 90747432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).