[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate

C48H56N7O9P — CID 155271503

IUPAC[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
SMILESCc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)OCC2CCCN2C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C
InChIInChI=1S/C48H56N7O9P/c1-32(2)44-40-24-38(37-19-22-52(23-20-37)26-43(49)56)17-18-42(40)55(45(44)41-25-54-46(50-30-51-54)34(4)33(41)3)48(58)60-29-39-16-11-21-53(39)47(57)61-31-64-65(59,62-27-35-12-7-5-8-13-35)63-28-36-14-9-6-10-15-36/h5-10,12-15,17-18,24-25,30,32,37,39H,11,16,19-23,26-29,31H2,1-4H3,(H2,49,56)
InChIKeyKEGHAPBUYSWFDI-UHFFFAOYSA-N
MW905.99 g/mol
LogP8.86
Rot. Bonds16

About [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate

[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate (PubChem CID 155271503) has the molecular formula C48H56N7O9P and a molecular weight of 905.99 g/mol. Its IUPAC name is [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate.

Molecular Properties

Compound Name[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
PubChem CID155271503
Molecular FormulaC48H56N7O9P
Molecular Weight905.99 g/mol
Exact Mass905.39
IUPAC Name[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
SMILESCc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)OCC2CCCN2C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C
InChIInChI=1S/C48H56N7O9P/c1-32(2)44-40-24-38(37-19-22-52(23-20-37)26-43(49)56)17-18-42(40)55(45(44)41-25-54-46(50-30-51-54)34(4)33(41)3)48(58)60-29-39-16-11-21-53(39)47(57)61-31-64-65(59,62-27-35-12-7-5-8-13-35)63-28-36-14-9-6-10-15-36/h5-10,12-15,17-18,24-25,30,32,37,39H,11,16,19-23,26-29,31H2,1-4H3,(H2,49,56)
InChIKeyKEGHAPBUYSWFDI-UHFFFAOYSA-N
XLogP8.86
TPSA182.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.99
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate with MolForge

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Related Compounds

bis(phenylmethoxy)phosphoryloxymethyl N-[2-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindol-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 155719472
[(2S)-piperidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate
CID 155271538
2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide;oxo-bis(phenylmethoxy)phosphanium
CID 164998162
2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-piperidin-4-yl-3-propan-2-ylindole-1-carboxylic acid
CID 175702301
2-[4-[2-(8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-(1-methylcyclobutyl)acetamide
CID 171439835
[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl tert-butyl phosphate
CID 164811187
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
1-[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 154639455
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316

Frequently Asked Questions

What is the IUPAC name of [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate?
The IUPAC name of [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate (CID 155271503) is [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate.
What is the SMILES notation for [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate?
The canonical SMILES for [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate is Cc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)OCC2CCCN2C(=O)OCOP(=O)(OCc2ccccc2)OCc2ccccc2)cn2ncnc2c1C.
What is the InChIKey of [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate?
The InChIKey is KEGHAPBUYSWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N7O9P/c1-32(2)44-40-24-38(37-19-22-52(23-20-37)26-43(49)56)17-18-42(40)55(45(44)41-25-54-46(50-30-51-54)34(4)33(41)3)48(58)60-29-39-16-11-21-53(39)47(57)61-31-64-65(59,62-27-35-12-7-5-8-13-35)63-28-36-14-9-6-10-15-36/h5-10,12-15,17-18,24-25,30,32,37,39H,11,16,19-23,26-29,31H2,1-4H3,(H2,49,56).
What are the key properties of [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate?
[1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate has a molecular weight of 905.99 g/mol, XLogP of 8.86, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(phenylmethoxy)phosphoryloxymethoxycarbonyl]pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate is sourced from PubChem (CID 155271503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).