methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate

C60H84N8O16S2 — CID 161363588

IUPACmethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCCOS(=O)(=O)c2ccc(C)cc2)CN1C(=O)[C@@H](NC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C1CCCCC1
InChIInChI=1S/C37H48N4O10S2.C23H36N4O6/c1-26-11-15-31(16-12-26)52(45,46)40-23-29(38-25-40)21-34(42)39-35(28-9-5-4-6-10-28)36(43)41-24-30(22-33(41)37(44)49-3)50-19-7-8-20-51-53(47,48)32-17-13-27(2)14-18-32;1-32-23(31)19-12-18(33-10-6-5-9-28)14-27(19)22(30)21(16-7-3-2-4-8-16)26-20(29)11-17-13-24-15-25-17/h11-18,23,25,28,30,33,35H,4-10,19-22,24H2,1-3H3,(H,39,42);13,15-16,18-19,21,28H,2-12,14H2,1H3,(H,24,25)(H,26,29)/t30-,33+,35+;18-,19+,21+/m11/s1
InChIKeyVPNBTVNTSUIBNL-LYRLVEELSA-N
MW1237.51 g/mol
LogP4.64
Rot. Bonds27

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate (PubChem CID 161363588) has the molecular formula C60H84N8O16S2 and a molecular weight of 1237.51 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate
PubChem CID161363588
Molecular FormulaC60H84N8O16S2
Molecular Weight1237.51 g/mol
Exact Mass1236.54
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCCOS(=O)(=O)c2ccc(C)cc2)CN1C(=O)[C@@H](NC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C1CCCCC1
InChIInChI=1S/C37H48N4O10S2.C23H36N4O6/c1-26-11-15-31(16-12-26)52(45,46)40-23-29(38-25-40)21-34(42)39-35(28-9-5-4-6-10-28)36(43)41-24-30(22-33(41)37(44)49-3)50-19-7-8-20-51-53(47,48)32-17-13-27(2)14-18-32;1-32-23(31)19-12-18(33-10-6-5-9-28)14-27(19)22(30)21(16-7-3-2-4-8-16)26-20(29)11-17-13-24-15-25-17/h11-18,23,25,28,30,33,35H,4-10,19-22,24H2,1-3H3,(H,39,42);13,15-16,18-19,21,28H,2-12,14H2,1H3,(H,24,25)(H,26,29)/t30-,33+,35+;18-,19+,21+/m11/s1
InChIKeyVPNBTVNTSUIBNL-LYRLVEELSA-N
XLogP4.64
TPSA314.12 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.51
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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
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
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
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
(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
CID 57104624
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate
CID 59907093
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11612584

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate (CID 161363588) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cnc[nH]1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H](OCCCCOS(=O)(=O)c2ccc(C)cc2)CN1C(=O)[C@@H](NC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate?
The InChIKey is VPNBTVNTSUIBNL-LYRLVEELSA-N. The full InChI is InChI=1S/C37H48N4O10S2.C23H36N4O6/c1-26-11-15-31(16-12-26)52(45,46)40-23-29(38-25-40)21-34(42)39-35(28-9-5-4-6-10-28)36(43)41-24-30(22-33(41)37(44)49-3)50-19-7-8-20-51-53(47,48)32-17-13-27(2)14-18-32;1-32-23(31)19-12-18(33-10-6-5-9-28)14-27(19)22(30)21(16-7-3-2-4-8-16)26-20(29)11-17-13-24-15-25-17/h11-18,23,25,28,30,33,35H,4-10,19-22,24H2,1-3H3,(H,39,42);13,15-16,18-19,21,28H,2-12,14H2,1H3,(H,24,25)(H,26,29)/t30-,33+,35+;18-,19+,21+/m11/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate has a molecular weight of 1237.51 g/mol, XLogP of 4.64, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(1H-imidazol-5-yl)acetyl]amino]acetyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetyl]amino]acetyl]-4-[4-(4-methylphenyl)sulfonyloxybutoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 161363588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).