methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate

C45H66N6O16S2 — CID 159828817

IUPACmethyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC
InChIInChI=1S/C25H37N3O9S.C20H29N3O7S/c1-6-18-16-25(18,27-23(31)37-24(2,3)4)22(30)28-38(32,33)20-11-8-7-10-19(20)26-12-15-35-13-9-14-36-17-21(29)34-5;1-3-15-13-20(15,21)19(25)23-31(26,27)17-8-5-4-7-16(17)22-9-12-29-10-6-11-30-14-18(24)28-2/h6-8,10-11,18,26H,1,9,12-17H2,2-5H3,(H,27,31)(H,28,30);3-5,7-8,15,22H,1,6,9-14,21H2,2H3,(H,23,25)/t18-,25-;15-,20-/m11/s1
InChIKeyNNEPJMOSQHVWLW-DHPNPQEHSA-N
MW1011.18 g/mol
LogP2.37
Rot. Bonds29

About methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate

methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate (PubChem CID 159828817) has the molecular formula C45H66N6O16S2 and a molecular weight of 1011.18 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate
PubChem CID159828817
Molecular FormulaC45H66N6O16S2
Molecular Weight1011.18 g/mol
Exact Mass1010.40
IUPAC Namemethyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate
SMILESC=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC
InChIInChI=1S/C25H37N3O9S.C20H29N3O7S/c1-6-18-16-25(18,27-23(31)37-24(2,3)4)22(30)28-38(32,33)20-11-8-7-10-19(20)26-12-15-35-13-9-14-36-17-21(29)34-5;1-3-15-13-20(15,21)19(25)23-31(26,27)17-8-5-4-7-16(17)22-9-12-29-10-6-11-30-14-18(24)28-2/h6-8,10-11,18,26H,1,9,12-17H2,2-5H3,(H,27,31)(H,28,30);3-5,7-8,15,22H,1,6,9-14,21H2,2H3,(H,23,25)/t18-,25-;15-,20-/m11/s1
InChIKeyNNEPJMOSQHVWLW-DHPNPQEHSA-N
XLogP2.37
TPSA304.41 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.18
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate with MolForge

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Related Compounds

methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
CID 160901717
methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
CID 67542130
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
CID 158419863
trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide
CID 143643311
methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate
CID 158549482
2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
CID 59493539
methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate
CID 67542471
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 158271653
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate?
The IUPAC name of methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate (CID 159828817) is methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate.
What is the SMILES notation for methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate?
The canonical SMILES for methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)OC.
What is the InChIKey of methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate?
The InChIKey is NNEPJMOSQHVWLW-DHPNPQEHSA-N. The full InChI is InChI=1S/C25H37N3O9S.C20H29N3O7S/c1-6-18-16-25(18,27-23(31)37-24(2,3)4)22(30)28-38(32,33)20-11-8-7-10-19(20)26-12-15-35-13-9-14-36-17-21(29)34-5;1-3-15-13-20(15,21)19(25)23-31(26,27)17-8-5-4-7-16(17)22-9-12-29-10-6-11-30-14-18(24)28-2/h6-8,10-11,18,26H,1,9,12-17H2,2-5H3,(H,27,31)(H,28,30);3-5,7-8,15,22H,1,6,9-14,21H2,2H3,(H,23,25)/t18-,25-;15-,20-/m11/s1.
What are the key properties of methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate?
methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate has a molecular weight of 1011.18 g/mol, XLogP of 2.37, 29 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate is sourced from PubChem (CID 159828817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).