2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C24H33N5O7 — CID 18236496

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7/c1-4-12(2)20(29-21(32)13(3)25)23(34)27-17(22(33)28-18(24(35)36)10-19(30)31)9-14-11-26-16-8-6-5-7-15(14)16/h5-8,11-13,17-18,20,26H,4,9-10,25H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)
InChIKeyQWOJETVDHQKVSM-UHFFFAOYSA-N
MW503.56 g/mol
LogP0.12
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 18236496) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
PubChem CID18236496
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7/c1-4-12(2)20(29-21(32)13(3)25)23(34)27-17(22(33)28-18(24(35)36)10-19(30)31)9-14-11-26-16-8-6-5-7-15(14)16/h5-8,11-13,17-18,20,26H,4,9-10,25H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)
InChIKeyQWOJETVDHQKVSM-UHFFFAOYSA-N
XLogP0.12
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic 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-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234123
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18239516
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22706362
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18239674
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236211
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253471
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236501
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
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 22656012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 18236496) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The InChIKey is QWOJETVDHQKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-4-12(2)20(29-21(32)13(3)25)23(34)27-17(22(33)28-18(24(35)36)10-19(30)31)9-14-11-26-16-8-6-5-7-15(14)16/h5-8,11-13,17-18,20,26H,4,9-10,25H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 503.56 g/mol, XLogP of 0.12, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18236496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).