2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid

C40H54F2N11O11+ — CID 171107868

IUPAC2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESCOC(NCC(=O)N1CC(F)(F)C[C@H]1C#N)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)[N+]3(N)CCN(CC(=O)O)CCN4CC(=O)O[C@]4(C)C3)cc12
InChIInChI=1S/C40H53F2N11O11/c1-39-24-53(44,16-15-50(21-35(58)59)13-14-51(39)22-36(60)64-39)30(38(61)62)5-6-31(54)46-11-12-47-32(55)7-8-33(56)49-25-3-4-29-28(17-25)27(9-10-45-29)37(63-2)48-20-34(57)52-23-40(41,42)18-26(52)19-43/h3-4,9-10,17,26,30,37,48H,5-8,11-16,18,20-24,44H2,1-2H3,(H4-,46,47,49,54,55,56,58,59,61,62)/p+1/t26-,30?,37?,39+,53?/m0/s1
InChIKeyVIIXXUBNYNQASV-RLTMJUEBSA-O
MW902.93 g/mol
LogP-0.92
Rot. Bonds19

About 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid

2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 171107868) has the molecular formula C40H54F2N11O11+ and a molecular weight of 902.93 g/mol. Its IUPAC name is 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
PubChem CID171107868
Molecular FormulaC40H54F2N11O11+
Molecular Weight902.93 g/mol
Exact Mass902.40
IUPAC Name2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESCOC(NCC(=O)N1CC(F)(F)C[C@H]1C#N)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)[N+]3(N)CCN(CC(=O)O)CCN4CC(=O)O[C@]4(C)C3)cc12
InChIInChI=1S/C40H53F2N11O11/c1-39-24-53(44,16-15-50(21-35(58)59)13-14-51(39)22-36(60)64-39)30(38(61)62)5-6-31(54)46-11-12-47-32(55)7-8-33(56)49-25-3-4-29-28(17-25)27(9-10-45-29)37(63-2)48-20-34(57)52-23-40(41,42)18-26(52)19-43/h3-4,9-10,17,26,30,37,48H,5-8,11-16,18,20-24,44H2,1-2H3,(H4-,46,47,49,54,55,56,58,59,61,62)/p+1/t26-,30?,37?,39+,53?/m0/s1
InChIKeyVIIXXUBNYNQASV-RLTMJUEBSA-O
XLogP-0.92
TPSA298.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 5-0.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid (CID 171107868) is 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid is COC(NCC(=O)N1CC(F)(F)C[C@H]1C#N)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)[N+]3(N)CCN(CC(=O)O)CCN4CC(=O)O[C@]4(C)C3)cc12.
What is the InChIKey of 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?
The InChIKey is VIIXXUBNYNQASV-RLTMJUEBSA-O. The full InChI is InChI=1S/C40H53F2N11O11/c1-39-24-53(44,16-15-50(21-35(58)59)13-14-51(39)22-36(60)64-39)30(38(61)62)5-6-31(54)46-11-12-47-32(55)7-8-33(56)49-25-3-4-29-28(17-25)27(9-10-45-29)37(63-2)48-20-34(57)52-23-40(41,42)18-26(52)19-43/h3-4,9-10,17,26,30,37,48H,5-8,11-16,18,20-24,44H2,1-2H3,(H4-,46,47,49,54,55,56,58,59,61,62)/p+1/t26-,30?,37?,39+,53?/m0/s1.
What are the key properties of 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?
2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 902.93 g/mol, XLogP of -0.92, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171107868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).