prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate

C51H52F2N4O13 — CID 58473118

IUPACprop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate
SMILESC=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO
InChIInChI=1S/C51H52F2N4O13/c1-5-16-68-47(60)30-70-51(64)55-43-25-46(45(65-4)23-41(43)49(62)57-27-35(22-39(57)29-59)33-10-14-37(53)15-11-33)67-19-7-18-66-44-24-42(54-50(63)69-17-6-2)40(20-31(44)3)48(61)56-26-34(21-38(56)28-58)32-8-12-36(52)13-9-32/h5-6,8-15,20,23-27,38-39,58-59H,1-2,7,16-19,21-22,28-30H2,3-4H3,(H,54,63)(H,55,64)/t38-,39-/m0/s1
InChIKeyAZZRLIYUEJLDIM-YDAXCOIMSA-N
MW966.99 g/mol
LogP7.64
Rot. Bonds21

About prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate

prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate (PubChem CID 58473118) has the molecular formula C51H52F2N4O13 and a molecular weight of 966.99 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate
PubChem CID58473118
Molecular FormulaC51H52F2N4O13
Molecular Weight966.99 g/mol
Exact Mass966.35
IUPAC Nameprop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate
SMILESC=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO
InChIInChI=1S/C51H52F2N4O13/c1-5-16-68-47(60)30-70-51(64)55-43-25-46(45(65-4)23-41(43)49(62)57-27-35(22-39(57)29-59)33-10-14-37(53)15-11-33)67-19-7-18-66-44-24-42(54-50(63)69-17-6-2)40(20-31(44)3)48(61)56-26-34(21-38(56)28-58)32-8-12-36(52)13-9-32/h5-6,8-15,20,23-27,38-39,58-59H,1-2,7,16-19,21-22,28-30H2,3-4H3,(H,54,63)(H,55,64)/t38-,39-/m0/s1
InChIKeyAZZRLIYUEJLDIM-YDAXCOIMSA-N
XLogP7.64
TPSA211.73 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.99
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate?
The IUPAC name of prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate (CID 58473118) is prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate.
What is the SMILES notation for prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate?
The canonical SMILES for prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate is C=CCOC(=O)COC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCC=C)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CO)cc2C)c(OC)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO.
What is the InChIKey of prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate?
The InChIKey is AZZRLIYUEJLDIM-YDAXCOIMSA-N. The full InChI is InChI=1S/C51H52F2N4O13/c1-5-16-68-47(60)30-70-51(64)55-43-25-46(45(65-4)23-41(43)49(62)57-27-35(22-39(57)29-59)33-10-14-37(53)15-11-33)67-19-7-18-66-44-24-42(54-50(63)69-17-6-2)40(20-31(44)3)48(61)56-26-34(21-38(56)28-58)32-8-12-36(52)13-9-32/h5-6,8-15,20,23-27,38-39,58-59H,1-2,7,16-19,21-22,28-30H2,3-4H3,(H,54,63)(H,55,64)/t38-,39-/m0/s1.
What are the key properties of prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate?
prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate has a molecular weight of 966.99 g/mol, XLogP of 7.64, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2S)-4-(4-fluorophenyl)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]propoxy]-4-methoxyphenyl]carbamoyloxy]acetate is sourced from PubChem (CID 58473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).