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

C46H61N11O12 — CID 167270485

IUPAC5-[[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
SMILESCC(CCCNC=O)NC(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O
InChIInChI=1S/C46H61N11O12/c1-29(9-7-19-48-27-58)53-39(61)25-51-42(65)34(14-8-20-50-46(47)69)56-45(68)37(23-31-15-16-32-12-5-6-13-33(32)21-31)55-40(62)26-52-43(66)36(22-30-10-3-2-4-11-30)57-44(67)35(17-18-41(63)64)54-38(60)24-49-28-59/h2-6,10-13,15-16,21,27-29,34-37H,7-9,14,17-20,22-26H2,1H3,(H,48,58)(H,49,59)(H,51,65)(H,52,66)(H,53,61)(H,54,60)(H,55,62)(H,56,68)(H,57,67)(H,63,64)(H3,47,50,69)
InChIKeyYGDKXKAZRDRNJL-UHFFFAOYSA-N
MW960.06 g/mol
LogP-2.11
Rot. Bonds32

About 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

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 (PubChem CID 167270485) has the molecular formula C46H61N11O12 and a molecular weight of 960.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID167270485
Molecular FormulaC46H61N11O12
Molecular Weight960.06 g/mol
Exact Mass959.45
IUPAC Name5-[[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
SMILESCC(CCCNC=O)NC(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O
InChIInChI=1S/C46H61N11O12/c1-29(9-7-19-48-27-58)53-39(61)25-51-42(65)34(14-8-20-50-46(47)69)56-45(68)37(23-31-15-16-32-12-5-6-13-33(32)21-31)55-40(62)26-52-43(66)36(22-30-10-3-2-4-11-30)57-44(67)35(17-18-41(63)64)54-38(60)24-49-28-59/h2-6,10-13,15-16,21,27-29,34-37H,7-9,14,17-20,22-26H2,1H3,(H,48,58)(H,49,59)(H,51,65)(H,52,66)(H,53,61)(H,54,60)(H,55,62)(H,56,68)(H,57,67)(H,63,64)(H3,47,50,69)
InChIKeyYGDKXKAZRDRNJL-UHFFFAOYSA-N
XLogP-2.11
TPSA354.32 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.06
LogP ≤ 5-2.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 166680518
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
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
CID 166919985
4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 15455070
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11343559
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 146018378
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 177418754
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175891232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCNC=O)NC(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)CNC=O.
What is the InChIKey of 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?
The InChIKey is YGDKXKAZRDRNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N11O12/c1-29(9-7-19-48-27-58)53-39(61)25-51-42(65)34(14-8-20-50-46(47)69)56-45(68)37(23-31-15-16-32-12-5-6-13-33(32)21-31)55-40(62)26-52-43(66)36(22-30-10-3-2-4-11-30)57-44(67)35(17-18-41(63)64)54-38(60)24-49-28-59/h2-6,10-13,15-16,21,27-29,34-37H,7-9,14,17-20,22-26H2,1H3,(H,48,58)(H,49,59)(H,51,65)(H,52,66)(H,53,61)(H,54,60)(H,55,62)(H,56,68)(H,57,67)(H,63,64)(H3,47,50,69).
What are the key properties of 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?
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 has a molecular weight of 960.06 g/mol, XLogP of -2.11, 32 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167270485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).