2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid

C22H28N4O6 — CID 4594562

IUPAC2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C22H28N4O6/c23-16(11-14-12-24-17-4-2-1-3-15(14)17)21(30)26-9-7-13(8-10-26)20(29)25-18(22(31)32)5-6-19(27)28/h1-4,12-13,16,18,24H,5-11,23H2,(H,25,29)(H,27,28)(H,31,32)
InChIKeyHLRNKNWIWDVDDM-UHFFFAOYSA-N
MW444.49 g/mol
LogP0.71
Rot. Bonds9

About 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid

2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid (PubChem CID 4594562) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
PubChem CID4594562
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C22H28N4O6/c23-16(11-14-12-24-17-4-2-1-3-15(14)17)21(30)26-9-7-13(8-10-26)20(29)25-18(22(31)32)5-6-19(27)28/h1-4,12-13,16,18,24H,5-11,23H2,(H,25,29)(H,27,28)(H,31,32)
InChIKeyHLRNKNWIWDVDDM-UHFFFAOYSA-N
XLogP0.71
TPSA165.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
4-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19947739
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944339

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid (CID 4594562) is 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NC(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid?
The InChIKey is HLRNKNWIWDVDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c23-16(11-14-12-24-17-4-2-1-3-15(14)17)21(30)26-9-7-13(8-10-26)20(29)25-18(22(31)32)5-6-19(27)28/h1-4,12-13,16,18,24H,5-11,23H2,(H,25,29)(H,27,28)(H,31,32).
What are the key properties of 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid?
2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid has a molecular weight of 444.49 g/mol, XLogP of 0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 4594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).