2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H35N5O4 — CID 18222498

IUPAC2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H35N5O4/c1-3-14(2)20(28-21(29)17(25)9-6-7-11-24)22(30)27-19(23(31)32)12-15-13-26-18-10-5-4-8-16(15)18/h4-5,8,10,13-14,17,19-20,26H,3,6-7,9,11-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyGFWLIJDQILOEPP-UHFFFAOYSA-N
MW445.56 g/mol
LogP1.27
Rot. Bonds13

About 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18222498) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18222498
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H35N5O4/c1-3-14(2)20(28-21(29)17(25)9-6-7-11-24)22(30)27-19(23(31)32)12-15-13-26-18-10-5-4-8-16(15)18/h4-5,8,10,13-14,17,19-20,26H,3,6-7,9,11-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyGFWLIJDQILOEPP-UHFFFAOYSA-N
XLogP1.27
TPSA163.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18306853
4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303698
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 86342235
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18309431
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302908
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18253480
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 102310313
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 19946662
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18222498) is 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GFWLIJDQILOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-3-14(2)20(28-21(29)17(25)9-6-7-11-24)22(30)27-19(23(31)32)12-15-13-26-18-10-5-4-8-16(15)18/h4-5,8,10,13-14,17,19-20,26H,3,6-7,9,11-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 445.56 g/mol, XLogP of 1.27, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18222498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).