prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate

C72H87F2N7O14Si — CID 89403396

IUPACprop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C72H87F2N7O14Si/c1-14-30-92-69(86)77-59-38-61(45(6)34-57(59)67(84)81-41-51(49-22-26-53(74)27-23-49)36-56(81)43-95-96(12,13)72(8,9)10)90-32-17-33-91-63-39-60(58(37-62(63)89-11)68(85)80-40-50(35-55(80)16-3)48-20-24-52(73)25-21-48)78-70(87)94-42-47-18-28-54(29-19-47)76-65(82)46(7)75-66(83)64(44(4)5)79-71(88)93-31-15-2/h14-15,18-29,34,37-41,44,46,55-56,64H,1-2,16-17,30-33,35-36,42-43H2,3-13H3,(H,75,83)(H,76,82)(H,77,86)(H,78,87)(H,79,88)/t46-,55+,56-,64-/m0/s1
InChIKeySDHAVUKIXRVYLK-DHCCHUALSA-N
MW1340.60 g/mol
LogP13.94
Rot. Bonds29

About prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate

prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate (PubChem CID 89403396) has the molecular formula C72H87F2N7O14Si and a molecular weight of 1340.60 g/mol. Its IUPAC name is prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate
PubChem CID89403396
Molecular FormulaC72H87F2N7O14Si
Molecular Weight1340.60 g/mol
Exact Mass1339.60
IUPAC Nameprop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C72H87F2N7O14Si/c1-14-30-92-69(86)77-59-38-61(45(6)34-57(59)67(84)81-41-51(49-22-26-53(74)27-23-49)36-56(81)43-95-96(12,13)72(8,9)10)90-32-17-33-91-63-39-60(58(37-62(63)89-11)68(85)80-40-50(35-55(80)16-3)48-20-24-52(73)25-21-48)78-70(87)94-42-47-18-28-54(29-19-47)76-65(82)46(7)75-66(83)64(44(4)5)79-71(88)93-31-15-2/h14-15,18-29,34,37-41,44,46,55-56,64H,1-2,16-17,30-33,35-36,42-43H2,3-13H3,(H,75,83)(H,76,82)(H,77,86)(H,78,87)(H,79,88)/t46-,55+,56-,64-/m0/s1
InChIKeySDHAVUKIXRVYLK-DHCCHUALSA-N
XLogP13.94
TPSA250.73 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.60
LogP ≤ 513.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate (CID 89403396) is prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate is C=CCOC(=O)Nc1cc(OCCCOc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc3)c(C(=O)N3C=C(c4ccc(F)cc4)C[C@H]3CC)cc2OC)c(C)cc1C(=O)N1C=C(c2ccc(F)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate?
The InChIKey is SDHAVUKIXRVYLK-DHCCHUALSA-N. The full InChI is InChI=1S/C72H87F2N7O14Si/c1-14-30-92-69(86)77-59-38-61(45(6)34-57(59)67(84)81-41-51(49-22-26-53(74)27-23-49)36-56(81)43-95-96(12,13)72(8,9)10)90-32-17-33-91-63-39-60(58(37-62(63)89-11)68(85)80-40-50(35-55(80)16-3)48-20-24-52(73)25-21-48)78-70(87)94-42-47-18-28-54(29-19-47)76-65(82)46(7)75-66(83)64(44(4)5)79-71(88)93-31-15-2/h14-15,18-29,34,37-41,44,46,55-56,64H,1-2,16-17,30-33,35-36,42-43H2,3-13H3,(H,75,83)(H,76,82)(H,77,86)(H,78,87)(H,79,88)/t46-,55+,56-,64-/m0/s1.
What are the key properties of prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate?
prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate has a molecular weight of 1340.60 g/mol, XLogP of 13.94, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-5-[3-[4-[(2R)-2-ethyl-4-(4-fluorophenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methylphenyl]carbamate is sourced from PubChem (CID 89403396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).