4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C27H39N5O6 — CID 67564709

IUPAC4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCn1c(C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O)cc2ccccc21
InChIInChI=1S/C27H39N5O6/c1-2-3-4-5-6-7-8-11-14-32-21-13-10-9-12-18(21)15-22(32)27(38)31-20(16-23(28)33)26(37)30-19(25(29)36)17-24(34)35/h9-10,12-13,15,19-20H,2-8,11,14,16-17H2,1H3,(H2,28,33)(H2,29,36)(H,30,37)(H,31,38)(H,34,35)
InChIKeyMKXRCTSCLJTSGL-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.20
Rot. Bonds18

About 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 67564709) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID67564709
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Name4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCn1c(C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O)cc2ccccc21
InChIInChI=1S/C27H39N5O6/c1-2-3-4-5-6-7-8-11-14-32-21-13-10-9-12-18(21)15-22(32)27(38)31-20(16-23(28)33)26(37)30-19(25(29)36)17-24(34)35/h9-10,12-13,15,19-20H,2-8,11,14,16-17H2,1H3,(H2,28,33)(H2,29,36)(H,30,37)(H,31,38)(H,34,35)
InChIKeyMKXRCTSCLJTSGL-UHFFFAOYSA-N
XLogP2.20
TPSA186.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
CID 155540156
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59065064
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
CID 57037562
3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 59065005
methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
CID 57225590
methyl 2-[(1-ethylindole-2-carbonyl)amino]-4-methylpentanoate
CID 60550495
(2-amino-2-oxo-1-phenylethyl) 1-propylindole-2-carboxylate
CID 166219350
1-pentyl-2-phenylindole
CID 54214068
1-ethylindole-2-carbohydrazide
CID 166595239
(2S)-2-(decanoylamino)butanediamide
CID 54547398
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 67564709) is 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCCn1c(C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(N)=O)cc2ccccc21.
What is the InChIKey of 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is MKXRCTSCLJTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-2-3-4-5-6-7-8-11-14-32-21-13-10-9-12-18(21)15-22(32)27(38)31-20(16-23(28)33)26(37)30-19(25(29)36)17-24(34)35/h9-10,12-13,15,19-20H,2-8,11,14,16-17H2,1H3,(H2,28,33)(H2,29,36)(H,30,37)(H,31,38)(H,34,35).
What are the key properties of 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 529.64 g/mol, XLogP of 2.20, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67564709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).