3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

C48H57N9O10SSi — CID 155642244

IUPAC3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[Si](C)(C)CCOC(=O)N[C@@H](CSC(CC(=O)O)C(=O)NCC(=O)NCCCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O)C(=O)O
InChIInChI=1S/C48H57N9O10SSi/c1-69(2,3)23-22-67-48(66)54-40(46(63)64)30-68-41(25-43(59)60)44(61)52-27-42(58)51-18-6-4-5-7-21-57-45(62)37(35-10-8-12-38-36(35)11-9-19-50-38)24-39(55-57)31-13-15-34(16-14-31)53-47(65)56-28-32-17-20-49-26-33(32)29-56/h8-17,19-20,24,26,40-41H,4-7,18,21-23,25,27-30H2,1-3H3,(H,51,58)(H,52,61)(H,53,65)(H,54,66)(H,59,60)(H,63,64)/t40-,41?/m0/s1
InChIKeyCYGVCMLCCHOORR-KCXVWBLISA-N
MW980.19 g/mol
LogP5.96
Rot. Bonds23

About 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 155642244) has the molecular formula C48H57N9O10SSi and a molecular weight of 980.19 g/mol. Its IUPAC name is 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID155642244
Molecular FormulaC48H57N9O10SSi
Molecular Weight980.19 g/mol
Exact Mass979.37
IUPAC Name3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[Si](C)(C)CCOC(=O)N[C@@H](CSC(CC(=O)O)C(=O)NCC(=O)NCCCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O)C(=O)O
InChIInChI=1S/C48H57N9O10SSi/c1-69(2,3)23-22-67-48(66)54-40(46(63)64)30-68-41(25-43(59)60)44(61)52-27-42(58)51-18-6-4-5-7-21-57-45(62)37(35-10-8-12-38-36(35)11-9-19-50-38)24-39(55-57)31-13-15-34(16-14-31)53-47(65)56-28-32-17-20-49-26-33(32)29-56/h8-17,19-20,24,26,40-41H,4-7,18,21-23,25,27-30H2,1-3H3,(H,51,58)(H,52,61)(H,53,65)(H,54,66)(H,59,60)(H,63,64)/t40-,41?/m0/s1
InChIKeyCYGVCMLCCHOORR-KCXVWBLISA-N
XLogP5.96
TPSA264.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500980.19
LogP ≤ 55.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 155642244) is 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is C[Si](C)(C)CCOC(=O)N[C@@H](CSC(CC(=O)O)C(=O)NCC(=O)NCCCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O)C(=O)O.
What is the InChIKey of 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is CYGVCMLCCHOORR-KCXVWBLISA-N. The full InChI is InChI=1S/C48H57N9O10SSi/c1-69(2,3)23-22-67-48(66)54-40(46(63)64)30-68-41(25-43(59)60)44(61)52-27-42(58)51-18-6-4-5-7-21-57-45(62)37(35-10-8-12-38-36(35)11-9-19-50-38)24-39(55-57)31-13-15-34(16-14-31)53-47(65)56-28-32-17-20-49-26-33(32)29-56/h8-17,19-20,24,26,40-41H,4-7,18,21-23,25,27-30H2,1-3H3,(H,51,58)(H,52,61)(H,53,65)(H,54,66)(H,59,60)(H,63,64)/t40-,41?/m0/s1.
What are the key properties of 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 980.19 g/mol, XLogP of 5.96, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155642244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).