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

C30H32N6O9 — CID 19943589

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C30H32N6O9/c31-19(9-15-13-32-20-7-3-1-5-17(15)20)27(41)34-23(11-25(37)38)29(43)35-22(28(42)36-24(30(44)45)12-26(39)40)10-16-14-33-21-8-4-2-6-18(16)21/h1-8,13-14,19,22-24,32-33H,9-12,31H2,(H,34,41)(H,35,43)(H,36,42)(H,37,38)(H,39,40)(H,44,45)
InChIKeyQNCPDMZENZBBDK-UHFFFAOYSA-N
MW620.62 g/mol
LogP0.25
Rot. Bonds15

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 19943589) has the molecular formula C30H32N6O9 and a molecular weight of 620.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
PubChem CID19943589
Molecular FormulaC30H32N6O9
Molecular Weight620.62 g/mol
Exact Mass620.22
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C30H32N6O9/c31-19(9-15-13-32-20-7-3-1-5-17(15)20)27(41)34-23(11-25(37)38)29(43)35-22(28(42)36-24(30(44)45)12-26(39)40)10-16-14-33-21-8-4-2-6-18(16)21/h1-8,13-14,19,22-24,32-33H,9-12,31H2,(H,34,41)(H,35,43)(H,36,42)(H,37,38)(H,39,40)(H,44,45)
InChIKeyQNCPDMZENZBBDK-UHFFFAOYSA-N
XLogP0.25
TPSA256.80 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 50.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943601
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19943989
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 19948085
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18224116
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 71728347
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18256040
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19947329
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19943708
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19943317
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18231810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 19943589) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The InChIKey is QNCPDMZENZBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O9/c31-19(9-15-13-32-20-7-3-1-5-17(15)20)27(41)34-23(11-25(37)38)29(43)35-22(28(42)36-24(30(44)45)12-26(39)40)10-16-14-33-21-8-4-2-6-18(16)21/h1-8,13-14,19,22-24,32-33H,9-12,31H2,(H,34,41)(H,35,43)(H,36,42)(H,37,38)(H,39,40)(H,44,45).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 620.62 g/mol, XLogP of 0.25, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 19943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).