2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid

C21H27N5O7 — CID 18491439

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H27N5O7/c1-11(19(30)26-15(21(32)33)6-7-18(28)29)24-20(31)16(25-17(27)9-22)8-12-10-23-14-5-3-2-4-13(12)14/h2-5,10-11,15-16,23H,6-9,22H2,1H3,(H,24,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeySNRSCLDJDMISNP-UHFFFAOYSA-N
MW461.48 g/mol
LogP-0.91
Rot. Bonds12

About 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18491439) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
PubChem CID18491439
Molecular FormulaC21H27N5O7
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H27N5O7/c1-11(19(30)26-15(21(32)33)6-7-18(28)29)24-20(31)16(25-17(27)9-22)8-12-10-23-14-5-3-2-4-13(12)14/h2-5,10-11,15-16,23H,6-9,22H2,1H3,(H,24,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
InChIKeySNRSCLDJDMISNP-UHFFFAOYSA-N
XLogP-0.91
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 10219028
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18491546
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18491679
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18487081
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18301137
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18491547
4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18491436
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 101385267
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262811
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid (CID 18491439) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is SNRSCLDJDMISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-11(19(30)26-15(21(32)33)6-7-18(28)29)24-20(31)16(25-17(27)9-22)8-12-10-23-14-5-3-2-4-13(12)14/h2-5,10-11,15-16,23H,6-9,22H2,1H3,(H,24,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 461.48 g/mol, XLogP of -0.91, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18491439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).