ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

C50H74N6O11 — CID 91104406

IUPACethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CNC(C)C
InChIInChI=1S/C25H37N3O5.C21H26N2O6.C4H11N/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;1-4(2)5-3/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31);3-7,16-18H,2,8-13H2,1H3,(H,22,27);4-5H,1-3H3/t19-,20-,21+,22?;16-,17+,18?;/m11./s1
InChIKeyKDSDEWOIBVYEDL-KESPCCAKSA-N
MW935.17 g/mol
LogP5.38
Rot. Bonds15

About ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 91104406) has the molecular formula C50H74N6O11 and a molecular weight of 935.17 g/mol. Its IUPAC name is ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID91104406
Molecular FormulaC50H74N6O11
Molecular Weight935.17 g/mol
Exact Mass934.54
IUPAC Nameethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CNC(C)C
InChIInChI=1S/C25H37N3O5.C21H26N2O6.C4H11N/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;1-4(2)5-3/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31);3-7,16-18H,2,8-13H2,1H3,(H,22,27);4-5H,1-3H3/t19-,20-,21+,22?;16-,17+,18?;/m11./s1
InChIKeyKDSDEWOIBVYEDL-KESPCCAKSA-N
XLogP5.38
TPSA202.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 59205139
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 157324165
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68766973
dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
CID 159780572
(3-oxocyclohexyl)-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamic acid
CID 68566709
[(3S)-1-[(1S,2R,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68772619

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 91104406) is ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC(=O)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CCC1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CNC(C)C.
What is the InChIKey of ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KDSDEWOIBVYEDL-KESPCCAKSA-N. The full InChI is InChI=1S/C25H37N3O5.C21H26N2O6.C4H11N/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;1-4(2)5-3/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31);3-7,16-18H,2,8-13H2,1H3,(H,22,27);4-5H,1-3H3/t19-,20-,21+,22?;16-,17+,18?;/m11./s1.
What are the key properties of ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 935.17 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91104406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).