methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate

C33H35FN10O6S — CID 162752395

IUPACmethyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)/C(N)=C/C=C(\N)n3ccnc3)c(C(=O)OC)s2)cc1NC(=O)/C(N)=C/C=C(\N)n1ccnc1
InChIInChI=1S/C33H35FN10O6S/c1-49-32(47)21-16-22(34)19(14-25(21)41-30(45)23(35)6-8-27(37)43-12-10-39-17-43)4-3-5-20-15-26(29(51-20)33(48)50-2)42-31(46)24(36)7-9-28(38)44-13-11-40-18-44/h6-18H,3-5,35-38H2,1-2H3,(H,41,45)(H,42,46)/b23-6-,24-7-,27-8+,28-9+
InChIKeyDPPBIIJDSLUZDE-HUMVWETLSA-N
MW718.77 g/mol
LogP2.51
Rot. Bonds14

About methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate

methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate (PubChem CID 162752395) has the molecular formula C33H35FN10O6S and a molecular weight of 718.77 g/mol. Its IUPAC name is methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate
PubChem CID162752395
Molecular FormulaC33H35FN10O6S
Molecular Weight718.77 g/mol
Exact Mass718.24
IUPAC Namemethyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)/C(N)=C/C=C(\N)n3ccnc3)c(C(=O)OC)s2)cc1NC(=O)/C(N)=C/C=C(\N)n1ccnc1
InChIInChI=1S/C33H35FN10O6S/c1-49-32(47)21-16-22(34)19(14-25(21)41-30(45)23(35)6-8-27(37)43-12-10-39-17-43)4-3-5-20-15-26(29(51-20)33(48)50-2)42-31(46)24(36)7-9-28(38)44-13-11-40-18-44/h6-18H,3-5,35-38H2,1-2H3,(H,41,45)(H,42,46)/b23-6-,24-7-,27-8+,28-9+
InChIKeyDPPBIIJDSLUZDE-HUMVWETLSA-N
XLogP2.51
TPSA250.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate (CID 162752395) is methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate is COC(=O)c1cc(F)c(CCCc2cc(NC(=O)/C(N)=C/C=C(\N)n3ccnc3)c(C(=O)OC)s2)cc1NC(=O)/C(N)=C/C=C(\N)n1ccnc1.
What is the InChIKey of methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate?
The InChIKey is DPPBIIJDSLUZDE-HUMVWETLSA-N. The full InChI is InChI=1S/C33H35FN10O6S/c1-49-32(47)21-16-22(34)19(14-25(21)41-30(45)23(35)6-8-27(37)43-12-10-39-17-43)4-3-5-20-15-26(29(51-20)33(48)50-2)42-31(46)24(36)7-9-28(38)44-13-11-40-18-44/h6-18H,3-5,35-38H2,1-2H3,(H,41,45)(H,42,46)/b23-6-,24-7-,27-8+,28-9+.
What are the key properties of methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate?
methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate has a molecular weight of 718.77 g/mol, XLogP of 2.51, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 162752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).