2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

C24H31N7O9 — CID 22653220

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H31N7O9/c25-13(8-18(26)32)21(36)30-17(9-19(27)33)23(38)31-16(7-11-10-28-14-4-2-1-3-12(11)14)22(37)29-15(24(39)40)5-6-20(34)35/h1-4,10,13,15-17,28H,5-9,25H2,(H2,26,32)(H2,27,33)(H,29,37)(H,30,36)(H,31,38)(H,34,35)(H,39,40)
InChIKeyCSVNUFNIUGGNLA-UHFFFAOYSA-N
MW561.55 g/mol
LogP-2.81
Rot. Bonds16

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 22653220) has the molecular formula C24H31N7O9 and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
PubChem CID22653220
Molecular FormulaC24H31N7O9
Molecular Weight561.55 g/mol
Exact Mass561.22
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H31N7O9/c25-13(8-18(26)32)21(36)30-17(9-19(27)33)23(38)31-16(7-11-10-28-14-4-2-1-3-12(11)14)22(37)29-15(24(39)40)5-6-20(34)35/h1-4,10,13,15-17,28H,5-9,25H2,(H2,26,32)(H2,27,33)(H,29,37)(H,30,36)(H,31,38)(H,34,35)(H,39,40)
InChIKeyCSVNUFNIUGGNLA-UHFFFAOYSA-N
XLogP-2.81
TPSA289.89 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 5-2.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic 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

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 22654818
4-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 22652992
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 22658973
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653232
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18248047
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699437
6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]hexanoic acid
CID 22658969
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid
CID 22704775
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 22653792
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19948927
5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19942912
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18255629

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 22653220) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is CSVNUFNIUGGNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O9/c25-13(8-18(26)32)21(36)30-17(9-19(27)33)23(38)31-16(7-11-10-28-14-4-2-1-3-12(11)14)22(37)29-15(24(39)40)5-6-20(34)35/h1-4,10,13,15-17,28H,5-9,25H2,(H2,26,32)(H2,27,33)(H,29,37)(H,30,36)(H,31,38)(H,34,35)(H,39,40).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 561.55 g/mol, XLogP of -2.81, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22653220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).