[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C47H61N11O9 — CID 159371428

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(CO)cn12.CNC(=O)OCc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C25H33N5O5.C22H28N6O4/c1-24(2,3)35-23(33)27-25(4,5)22(32)26-19(16-34-15-17-9-7-6-8-10-17)21-29-28-20-12-11-18(14-31)13-30(20)21;1-22(2,23)20(29)25-17(14-31-12-15-7-5-4-6-8-15)19-27-26-18-10-9-16(11-28(18)19)13-32-21(30)24-3/h6-13,19,31H,14-16H2,1-5H3,(H,26,32)(H,27,33);4-11,17H,12-14,23H2,1-3H3,(H,24,30)(H,25,29)/t19-;17-/m11/s1
InChIKeyLJUHHMKRHNMRPE-QNFVJCEESA-N
MW924.07 g/mol
LogP4.60
Rot. Bonds18

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 159371428) has the molecular formula C47H61N11O9 and a molecular weight of 924.07 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID159371428
Molecular FormulaC47H61N11O9
Molecular Weight924.07 g/mol
Exact Mass923.47
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(CO)cn12.CNC(=O)OCc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C25H33N5O5.C22H28N6O4/c1-24(2,3)35-23(33)27-25(4,5)22(32)26-19(16-34-15-17-9-7-6-8-10-17)21-29-28-20-12-11-18(14-31)13-30(20)21;1-22(2,23)20(29)25-17(14-31-12-15-7-5-4-6-8-15)19-27-26-18-10-9-16(11-28(18)19)13-32-21(30)24-3/h6-13,19,31H,14-16H2,1-5H3,(H,26,32)(H,27,33);4-11,17H,12-14,23H2,1-3H3,(H,24,30)(H,25,29)/t19-;17-/m11/s1
InChIKeyLJUHHMKRHNMRPE-QNFVJCEESA-N
XLogP4.60
TPSA259.95 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.07
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-N-[(1S)-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10248643
2-amino-N-[1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
CID 21076943
2-amino-N-[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783673
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate
CID 58783748
tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 58783755
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 58783907
2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide
CID 58783928
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate
CID 58784018
tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 142870140
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate;methane
CID 160444533
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate;methane
CID 161190121
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate
CID 9982161

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 159371428) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(CO)cn12.CNC(=O)OCc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LJUHHMKRHNMRPE-QNFVJCEESA-N. The full InChI is InChI=1S/C25H33N5O5.C22H28N6O4/c1-24(2,3)35-23(33)27-25(4,5)22(32)26-19(16-34-15-17-9-7-6-8-10-17)21-29-28-20-12-11-18(14-31)13-30(20)21;1-22(2,23)20(29)25-17(14-31-12-15-7-5-4-6-8-15)19-27-26-18-10-9-16(11-28(18)19)13-32-21(30)24-3/h6-13,19,31H,14-16H2,1-5H3,(H,26,32)(H,27,33);4-11,17H,12-14,23H2,1-3H3,(H,24,30)(H,25,29)/t19-;17-/m11/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 924.07 g/mol, XLogP of 4.60, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-methylcarbamate;tert-butyl N-[1-[[(1S)-1-[6-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).