[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate

C29H33FN6O4 — CID 58784163

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCc3ccccc3F)n12
InChIInChI=1S/C29H33FN6O4/c1-29(2,31)27(37)33-24(19-39-17-20-9-4-3-5-10-20)26-35-34-25-14-8-12-22(36(25)26)18-40-28(38)32-16-15-21-11-6-7-13-23(21)30/h3-14,24H,15-19,31H2,1-2H3,(H,32,38)(H,33,37)/t24-/m1/s1
InChIKeyCEZZSSAWCFQEAY-XMMPIXPASA-N
MW548.62 g/mol
LogP3.45
Rot. Bonds12

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate (PubChem CID 58784163) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate
PubChem CID58784163
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCc3ccccc3F)n12
InChIInChI=1S/C29H33FN6O4/c1-29(2,31)27(37)33-24(19-39-17-20-9-4-3-5-10-20)26-35-34-25-14-8-12-22(36(25)26)18-40-28(38)32-16-15-21-11-6-7-13-23(21)30/h3-14,24H,15-19,31H2,1-2H3,(H,32,38)(H,33,37)/t24-/m1/s1
InChIKeyCEZZSSAWCFQEAY-XMMPIXPASA-N
XLogP3.45
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate with MolForge

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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-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate (CID 58784163) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]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-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCc3ccccc3F)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate?
The InChIKey is CEZZSSAWCFQEAY-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-29(2,31)27(37)33-24(19-39-17-20-9-4-3-5-10-20)26-35-34-25-14-8-12-22(36(25)26)18-40-28(38)32-16-15-21-11-6-7-13-23(21)30/h3-14,24H,15-19,31H2,1-2H3,(H,32,38)(H,33,37)/t24-/m1/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-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate has a molecular weight of 548.62 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-5-yl]methyl N-[2-(2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 58784163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).