[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate

C46H49N17O10S — CID 118650659

IUPAC[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate
SMILES[H]/N=C/C(/C=N/[H])(CN=[N+]=[N-])OC(=O)NC(CCNC(=O)Oc1ccc(C[C@H](NC(=O)OC(/C=N/[H])(/C=N/[H])CN=[N+]=[N-])C(=O)N=O)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NN
InChIInChI=1S/C46H49N17O10S/c47-24-44(25-48,28-55-62-52)72-42(68)58-35(20-21-54-41(67)71-34-18-16-30(17-19-34)22-36(40(66)61-70)59-43(69)73-45(26-49,27-50)29-56-63-53)38(64)57-37(39(65)60-51)23-74-46(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,24-27,35-37,47-50H,20-23,28-29,51H2,(H,54,67)(H,57,64)(H,58,68)(H,59,69)(H,60,65)/b47-24+,48-25+,49-26+,50-27+/t35?,36-,37-/m0/s1
InChIKeyNJFXJEQLTSJVCL-QFZOETKZSA-N
MW1032.07 g/mol
LogP5.09
Rot. Bonds28

About [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate

[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 118650659) has the molecular formula C46H49N17O10S and a molecular weight of 1032.07 g/mol. Its IUPAC name is [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Name[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID118650659
Molecular FormulaC46H49N17O10S
Molecular Weight1032.07 g/mol
Exact Mass1031.36
IUPAC Name[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate
SMILES[H]/N=C/C(/C=N/[H])(CN=[N+]=[N-])OC(=O)NC(CCNC(=O)Oc1ccc(C[C@H](NC(=O)OC(/C=N/[H])(/C=N/[H])CN=[N+]=[N-])C(=O)N=O)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NN
InChIInChI=1S/C46H49N17O10S/c47-24-44(25-48,28-55-62-52)72-42(68)58-35(20-21-54-41(67)71-34-18-16-30(17-19-34)22-36(40(66)61-70)59-43(69)73-45(26-49,27-50)29-56-63-53)38(64)57-37(39(65)60-51)23-74-46(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,24-27,35-37,47-50H,20-23,28-29,51H2,(H,54,67)(H,57,64)(H,58,68)(H,59,69)(H,60,65)/b47-24+,48-25+,49-26+,50-27+/t35?,36-,37-/m0/s1
InChIKeyNJFXJEQLTSJVCL-QFZOETKZSA-N
XLogP5.09
TPSA438.63 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001032.07
LogP ≤ 55.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate with MolForge

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Related Compounds

3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123961419
tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 126546538
prop-2-enyl (2S)-3-[4-[[(3S,6R)-7-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159262528
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175713867
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
benzyl N-[(5S)-6-hydrazinyl-5-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-oxohexyl]carbamate
CID 10032656
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 160820565
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
CID 167524849

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate (CID 118650659) is [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate is [H]/N=C/C(/C=N/[H])(CN=[N+]=[N-])OC(=O)NC(CCNC(=O)Oc1ccc(C[C@H](NC(=O)OC(/C=N/[H])(/C=N/[H])CN=[N+]=[N-])C(=O)N=O)cc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NN.
What is the InChIKey of [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is NJFXJEQLTSJVCL-QFZOETKZSA-N. The full InChI is InChI=1S/C46H49N17O10S/c47-24-44(25-48,28-55-62-52)72-42(68)58-35(20-21-54-41(67)71-34-18-16-30(17-19-34)22-36(40(66)61-70)59-43(69)73-45(26-49,27-50)29-56-63-53)38(64)57-37(39(65)60-51)23-74-46(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-19,24-27,35-37,47-50H,20-23,28-29,51H2,(H,54,67)(H,57,64)(H,58,68)(H,59,69)(H,60,65)/b47-24+,48-25+,49-26+,50-27+/t35?,36-,37-/m0/s1.
What are the key properties of [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate?
[4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 1032.07 g/mol, XLogP of 5.09, 28 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-3-nitroso-3-oxopropyl]phenyl] N-[3-[(1-azido-3-imino-2-methanimidoylpropan-2-yl)oxycarbonylamino]-4-[[(2R)-1-hydrazinyl-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 118650659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).