ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride

C68H97ClN4O17 — CID 159659079

IUPACethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCC.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cc(O)cc(OC)c1)C1CCCCC1.COc1cc(O)cc(CC(=O)O)c1.Cl
InChIInChI=1S/C33H44N2O8.C24H36N2O5.C9H10O4.C2H6.ClH/c1-40-27-17-24(16-26(36)19-27)18-30(37)34-31(25-12-7-4-8-13-25)32(38)35-21-28(20-29(35)33(39)41-2)43-15-9-14-42-22-23-10-5-3-6-11-23;1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19;1-13-8-3-6(4-9(11)12)2-7(10)5-8;1-2;/h3,5-6,10-11,16-17,19,25,28-29,31,36H,4,7-9,12-15,18,20-22H2,1-2H3,(H,34,37);2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3;2-3,5,10H,4H2,1H3,(H,11,12);1-2H3;1H/t28-,29+,31+;20-,21+,22+;;;/m11.../s1
InChIKeyKWTDNOGUTSNSPA-HVHWFSDHSA-N
MW1277.99 g/mol
LogP8.91
Rot. Bonds27

About ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride

ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 159659079) has the molecular formula C68H97ClN4O17 and a molecular weight of 1277.99 g/mol. Its IUPAC name is ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID159659079
Molecular FormulaC68H97ClN4O17
Molecular Weight1277.99 g/mol
Exact Mass1276.65
IUPAC Nameethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCC.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cc(O)cc(OC)c1)C1CCCCC1.COc1cc(O)cc(CC(=O)O)c1.Cl
InChIInChI=1S/C33H44N2O8.C24H36N2O5.C9H10O4.C2H6.ClH/c1-40-27-17-24(16-26(36)19-27)18-30(37)34-31(25-12-7-4-8-13-25)32(38)35-21-28(20-29(35)33(39)41-2)43-15-9-14-42-22-23-10-5-3-6-11-23;1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19;1-13-8-3-6(4-9(11)12)2-7(10)5-8;1-2;/h3,5-6,10-11,16-17,19,25,28-29,31,36H,4,7-9,12-15,18,20-22H2,1-2H3,(H,34,37);2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3;2-3,5,10H,4H2,1H3,(H,11,12);1-2H3;1H/t28-,29+,31+;20-,21+,22+;;;/m11.../s1
InChIKeyKWTDNOGUTSNSPA-HVHWFSDHSA-N
XLogP8.91
TPSA281.48 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.99
LogP ≤ 58.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 158783832
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 59917306
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
CID 162161743
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 20752668
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 143353375
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 159659079) is ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride is CC.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cc(O)cc(OC)c1)C1CCCCC1.COc1cc(O)cc(CC(=O)O)c1.Cl.
What is the InChIKey of ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is KWTDNOGUTSNSPA-HVHWFSDHSA-N. The full InChI is InChI=1S/C33H44N2O8.C24H36N2O5.C9H10O4.C2H6.ClH/c1-40-27-17-24(16-26(36)19-27)18-30(37)34-31(25-12-7-4-8-13-25)32(38)35-21-28(20-29(35)33(39)41-2)43-15-9-14-42-22-23-10-5-3-6-11-23;1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19;1-13-8-3-6(4-9(11)12)2-7(10)5-8;1-2;/h3,5-6,10-11,16-17,19,25,28-29,31,36H,4,7-9,12-15,18,20-22H2,1-2H3,(H,34,37);2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3;2-3,5,10H,4H2,1H3,(H,11,12);1-2H3;1H/t28-,29+,31+;20-,21+,22+;;;/m11.../s1.
What are the key properties of ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 1277.99 g/mol, XLogP of 8.91, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 159659079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).