5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene

C54H80N14O10 — CID 166131835

IUPAC5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene
SMILESCCCN=C(N)N.CCCNC.CCNC(=O)CNC(=O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O.Cc1ccccc1.[H]/N=C/N
InChIInChI=1S/C38H46N8O10.C7H8.C4H11N3.C4H11N.CH4N2/c1-2-40-31(48)20-41-32(49)21-42-36(54)29(18-25-12-13-26-10-6-7-11-27(26)16-25)45-34(51)22-43-37(55)30(17-24-8-4-3-5-9-24)46-38(56)28(14-15-35(52)53)44-33(50)19-39-23-47;1-7-5-3-2-4-6-7;1-2-3-7-4(5)6;1-3-4-5-2;2-1-3/h3-13,16,23,28-30H,2,14-15,17-22H2,1H3,(H,39,47)(H,40,48)(H,41,49)(H,42,54)(H,43,55)(H,44,50)(H,45,51)(H,46,56)(H,52,53);2-6H,1H3;2-3H2,1H3,(H4,5,6,7);5H,3-4H2,1-2H3;1H,(H3,2,3)
InChIKeyRZSDVGAVOPEQFR-UHFFFAOYSA-N
MW1085.32 g/mol
LogP0.01
Rot. Bonds27

About 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene

5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene (PubChem CID 166131835) has the molecular formula C54H80N14O10 and a molecular weight of 1085.32 g/mol. Its IUPAC name is 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene.

Molecular Properties

Compound Name5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene
PubChem CID166131835
Molecular FormulaC54H80N14O10
Molecular Weight1085.32 g/mol
Exact Mass1084.62
IUPAC Name5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene
SMILESCCCN=C(N)N.CCCNC.CCNC(=O)CNC(=O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O.Cc1ccccc1.[H]/N=C/N
InChIInChI=1S/C38H46N8O10.C7H8.C4H11N3.C4H11N.CH4N2/c1-2-40-31(48)20-41-32(49)21-42-36(54)29(18-25-12-13-26-10-6-7-11-27(26)16-25)45-34(51)22-43-37(55)30(17-24-8-4-3-5-9-24)46-38(56)28(14-15-35(52)53)44-33(50)19-39-23-47;1-7-5-3-2-4-6-7;1-2-3-7-4(5)6;1-3-4-5-2;2-1-3/h3-13,16,23,28-30H,2,14-15,17-22H2,1H3,(H,39,47)(H,40,48)(H,41,49)(H,42,54)(H,43,55)(H,44,50)(H,45,51)(H,46,56)(H,52,53);2-6H,1H3;2-3H2,1H3,(H4,5,6,7);5H,3-4H2,1-2H3;1H,(H3,2,3)
InChIKeyRZSDVGAVOPEQFR-UHFFFAOYSA-N
XLogP0.01
TPSA396.40 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.32
LogP ≤ 50.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene with MolForge

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Related Compounds

5-[[1-[[2-[[1-[[5-(carbamoylamino)-1-[[2-(5-formamidopentan-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid
CID 167270485
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 134825384
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10170209
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 164890157
4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265265
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide
CID 171532159
4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
CID 166919985
(3S)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 73345514
(4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727865
4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18237838
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10307155

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene?
The IUPAC name of 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene (CID 166131835) is 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene.
What is the SMILES notation for 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene?
The canonical SMILES for 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene is CCCN=C(N)N.CCCNC.CCNC(=O)CNC(=O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O.Cc1ccccc1.[H]/N=C/N.
What is the InChIKey of 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene?
The InChIKey is RZSDVGAVOPEQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O10.C7H8.C4H11N3.C4H11N.CH4N2/c1-2-40-31(48)20-41-32(49)21-42-36(54)29(18-25-12-13-26-10-6-7-11-27(26)16-25)45-34(51)22-43-37(55)30(17-24-8-4-3-5-9-24)46-38(56)28(14-15-35(52)53)44-33(50)19-39-23-47;1-7-5-3-2-4-6-7;1-2-3-7-4(5)6;1-3-4-5-2;2-1-3/h3-13,16,23,28-30H,2,14-15,17-22H2,1H3,(H,39,47)(H,40,48)(H,41,49)(H,42,54)(H,43,55)(H,44,50)(H,45,51)(H,46,56)(H,52,53);2-6H,1H3;2-3H2,1H3,(H4,5,6,7);5H,3-4H2,1-2H3;1H,(H3,2,3).
What are the key properties of 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene?
5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene has a molecular weight of 1085.32 g/mol, XLogP of 0.01, 27 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-[[1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-formamidoacetyl)amino]-5-oxopentanoic acid;methanimidamide;N-methylpropan-1-amine;2-propylguanidine;toluene is sourced from PubChem (CID 166131835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).