[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C83H99N15O11 — CID 90734336

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cccn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1cccc3ccccc13)C2.CCCCNC(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C30H34N6O4.C27H30N4O3.C26H35N5O4/c1-30(2,31)28(37)32-25(20-39-18-21-9-4-3-5-10-21)27-34-33-26-17-35(15-16-36(26)27)29(38)40-19-23-13-8-12-22-11-6-7-14-24(22)23;1-27(2,3)26(32)28-22(19-33-17-20-11-6-4-7-12-20)24-29-30-25-23(15-10-16-31(24)25)34-18-21-13-8-5-9-14-21;1-4-5-14-28-25(33)35-17-21-13-9-12-20-15-29-23(31(20)21)22(30-24(32)26(2,3)27)18-34-16-19-10-7-6-8-11-19/h3-14,25H,15-20,31H2,1-2H3,(H,32,37);4-16,22H,17-19H2,1-3H3,(H,28,32);6-13,15,22H,4-5,14,16-18,27H2,1-3H3,(H,28,33)(H,30,32)/t25-;2*22-/m111/s1
InChIKeyLFLJITYMQFDUIG-PTRBGBDVSA-N
MW1482.80 g/mol
LogP11.90
Rot. Bonds30

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 90734336) has the molecular formula C83H99N15O11 and a molecular weight of 1482.80 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID90734336
Molecular FormulaC83H99N15O11
Molecular Weight1482.80 g/mol
Exact Mass1481.76
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cccn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1cccc3ccccc13)C2.CCCCNC(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C30H34N6O4.C27H30N4O3.C26H35N5O4/c1-30(2,31)28(37)32-25(20-39-18-21-9-4-3-5-10-21)27-34-33-26-17-35(15-16-36(26)27)29(38)40-19-23-13-8-12-22-11-6-7-14-24(22)23;1-27(2,3)26(32)28-22(19-33-17-20-11-6-4-7-12-20)24-29-30-25-23(15-10-16-31(24)25)34-18-21-13-8-5-9-14-21;1-4-5-14-28-25(33)35-17-21-13-9-12-20-15-29-23(31(20)21)22(30-24(32)26(2,3)27)18-34-16-19-10-7-6-8-11-19/h3-14,25H,15-20,31H2,1-2H3,(H,32,37);4-16,22H,17-19H2,1-3H3,(H,28,32);6-13,15,22H,4-5,14,16-18,27H2,1-3H3,(H,28,33)(H,30,32)/t25-;2*22-/m111/s1
InChIKeyLFLJITYMQFDUIG-PTRBGBDVSA-N
XLogP11.90
TPSA322.33 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.80
LogP ≤ 511.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Chf-6297
CID 89612265
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CID 71603850
1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86292041
1-[3-tert-butyl-1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345490
1-[3-tert-butyl-1-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345492
1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345649
1-[3-tert-butyl-1-[1-[2-[ethyl(methyl)amino]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345776
1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345862
1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86346135
1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687213
1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687326
1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 122642822

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 90734336) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cccn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1cccc3ccccc13)C2.CCCCNC(=O)OCc1cccc2cnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is LFLJITYMQFDUIG-PTRBGBDVSA-N. The full InChI is InChI=1S/C30H34N6O4.C27H30N4O3.C26H35N5O4/c1-30(2,31)28(37)32-25(20-39-18-21-9-4-3-5-10-21)27-34-33-26-17-35(15-16-36(26)27)29(38)40-19-23-13-8-12-22-11-6-7-14-24(22)23;1-27(2,3)26(32)28-22(19-33-17-20-11-6-4-7-12-20)24-29-30-25-23(15-10-16-31(24)25)34-18-21-13-8-5-9-14-21;1-4-5-14-28-25(33)35-17-21-13-9-12-20-15-29-23(31(20)21)22(30-24(32)26(2,3)27)18-34-16-19-10-7-6-8-11-19/h3-14,25H,15-20,31H2,1-2H3,(H,32,37);4-16,22H,17-19H2,1-3H3,(H,28,32);6-13,15,22H,4-5,14,16-18,27H2,1-3H3,(H,28,33)(H,30,32)/t25-;2*22-/m111/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 1482.80 g/mol, XLogP of 11.90, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-butylcarbamate;2,2-dimethyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;naphthalen-1-ylmethyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 90734336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).