methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C46H55N7O8 — CID 11967288

IUPACmethyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C46H55N7O8/c1-45(2,3)61-44(59)50-36(27-33-28-47-29-52(33)4)41(56)53-24-14-21-38(53)40(55)51-46(23-22-32-19-12-13-20-34(32)46)43(58)49-35(25-30-15-8-6-9-16-30)39(54)48-37(42(57)60-5)26-31-17-10-7-11-18-31/h6-13,15-20,28-29,35-38H,14,21-27H2,1-5H3,(H,48,54)(H,49,58)(H,50,59)(H,51,55)/t35-,36-,37-,38+,46?/m0/s1
InChIKeyVOQVYGCWJXTDSS-WJDCEHTRSA-N
MW833.99 g/mol
LogP3.43
Rot. Bonds15

About methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 11967288) has the molecular formula C46H55N7O8 and a molecular weight of 833.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID11967288
Molecular FormulaC46H55N7O8
Molecular Weight833.99 g/mol
Exact Mass833.41
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C46H55N7O8/c1-45(2,3)61-44(59)50-36(27-33-28-47-29-52(33)4)41(56)53-24-14-21-38(53)40(55)51-46(23-22-32-19-12-13-20-34(32)46)43(58)49-35(25-30-15-8-6-9-16-30)39(54)48-37(42(57)60-5)26-31-17-10-7-11-18-31/h6-13,15-20,28-29,35-38H,14,21-27H2,1-5H3,(H,48,54)(H,49,58)(H,50,59)(H,51,55)/t35-,36-,37-,38+,46?/m0/s1
InChIKeyVOQVYGCWJXTDSS-WJDCEHTRSA-N
XLogP3.43
TPSA190.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.99
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11136464
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10996499
methyl (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10941698
CID 23568324
CID 23568324
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 53253898
tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10952980
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 16736899
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10142183

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 11967288) is methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is VOQVYGCWJXTDSS-WJDCEHTRSA-N. The full InChI is InChI=1S/C46H55N7O8/c1-45(2,3)61-44(59)50-36(27-33-28-47-29-52(33)4)41(56)53-24-14-21-38(53)40(55)51-46(23-22-32-19-12-13-20-34(32)46)43(58)49-35(25-30-15-8-6-9-16-30)39(54)48-37(42(57)60-5)26-31-17-10-7-11-18-31/h6-13,15-20,28-29,35-38H,14,21-27H2,1-5H3,(H,48,54)(H,49,58)(H,50,59)(H,51,55)/t35-,36-,37-,38+,46?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 833.99 g/mol, XLogP of 3.43, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11967288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).