(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid

C25H27N3O5 — CID 10253167

IUPAC(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H27N3O5/c29-23(28-21-11-4-2-7-18(21)14-22(28)25(32)33)13-12-17(24(30)31)6-1-3-8-19-9-5-10-20-15-26-16-27(19)20/h2,4-5,7,9-11,15-17,22H,1,3,6,8,12-14H2,(H,30,31)(H,32,33)/t17?,22-/m0/s1
InChIKeyASPNODBVPHUNLM-UGNFMNBCSA-N
MW449.51 g/mol
LogP3.57
Rot. Bonds10

About (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 10253167) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID10253167
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H27N3O5/c29-23(28-21-11-4-2-7-18(21)14-22(28)25(32)33)13-12-17(24(30)31)6-1-3-8-19-9-5-10-20-15-26-16-27(19)20/h2,4-5,7,9-11,15-17,22H,1,3,6,8,12-14H2,(H,30,31)(H,32,33)/t17?,22-/m0/s1
InChIKeyASPNODBVPHUNLM-UGNFMNBCSA-N
XLogP3.57
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

His-Trp
CID 7009650
His-DPhe-Arg-Trp
CID 10258635
8-(4-Carboxybutyl)imidazo[1,5-a]pyridine
CID 13206151
(R)-[(3S,4S)-3-(4-Benzoimidazol-1-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 20664156
(R)-Cyclohexyl-[(3S,4S)-3-(4-imidazo[4,5-b]pyridin-3-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-acetic acid
CID 20664163
Histidinyl-Tryptophan
CID 6539217
2-[1-[6-[3-(Carboxymethyl)indol-1-yl]pyrazin-2-yl]indol-3-yl]acetic acid
CID 11495593
(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 15105583
2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-acetylamino}-3-(2-methyl-1H-indol-3-yl)-propionylamino]-3-(1H-imidazol-4-yl)-propionic acid
CID 44314581
2-[(R)-2-{2-[((2S,6R)-2,6-Dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-3-(2-methyl-1H-indol-3-yl)-propionylamino]-3-(1H-imidazol-4-yl)-propionic acid
CID 44314906
1-benzyl-5-(2-cyclopentyl-2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 44339622
(R)-3-Cyclobutyl-2-[(3S,4S)-3-(4-imidazo[1,2-a]pyrimidin-2-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-propionic acid
CID 44401608

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 10253167) is (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ASPNODBVPHUNLM-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-23(28-21-11-4-2-7-18(21)14-22(28)25(32)33)13-12-17(24(30)31)6-1-3-8-19-9-5-10-20-15-26-16-27(19)20/h2,4-5,7,9-11,15-17,22H,1,3,6,8,12-14H2,(H,30,31)(H,32,33)/t17?,22-/m0/s1.
What are the key properties of (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-carboxy-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 10253167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).