dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate

C24H32N4O9 — CID 23626309

IUPACdimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(/O/N=C(\N)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C24H32N4O9/c1-24(2,3)36-22(31)26-16-11-17(20(25)27-37-18(21(30)34-5)12-19(29)33-4)28(13-16)23(32)35-14-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3,(H2,25,27)(H,26,31)/b18-12+/t16-,17-/m0/s1
InChIKeyNEYQWMRVHIFDQB-JXELUCIISA-N
MW520.54 g/mol
LogP1.81
Rot. Bonds8

About dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate

dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate (PubChem CID 23626309) has the molecular formula C24H32N4O9 and a molecular weight of 520.54 g/mol. Its IUPAC name is dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate
PubChem CID23626309
Molecular FormulaC24H32N4O9
Molecular Weight520.54 g/mol
Exact Mass520.22
IUPAC Namedimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(/O/N=C(\N)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C24H32N4O9/c1-24(2,3)36-22(31)26-16-11-17(20(25)27-37-18(21(30)34-5)12-19(29)33-4)28(13-16)23(32)35-14-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3,(H2,25,27)(H,26,31)/b18-12+/t16-,17-/m0/s1
InChIKeyNEYQWMRVHIFDQB-JXELUCIISA-N
XLogP1.81
TPSA168.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 155768093
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
CID 140895512
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 154791356
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
benzyl (3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilyloxypiperidine-1-carboxylate
CID 162347089
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate (CID 23626309) is dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate is COC(=O)/C=C(/O/N=C(\N)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate?
The InChIKey is NEYQWMRVHIFDQB-JXELUCIISA-N. The full InChI is InChI=1S/C24H32N4O9/c1-24(2,3)36-22(31)26-16-11-17(20(25)27-37-18(21(30)34-5)12-19(29)33-4)28(13-16)23(32)35-14-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3,(H2,25,27)(H,26,31)/b18-12+/t16-,17-/m0/s1.
What are the key properties of dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate?
dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate has a molecular weight of 520.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 23626309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).