2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane

C27H38N6O4 — CID 161186088

IUPAC2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CCC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O4.CH4/c1-26(2,27)25(34)28-21(18-36-17-19-7-4-3-5-8-19)24-30-29-22-10-6-9-20(32(22)24)11-12-23(33)31-13-15-35-16-14-31;/h3-10,21H,11-18,27H2,1-2H3,(H,28,34);1H4/t21-;/m1./s1
InChIKeyUTCDDLSFIFNDLM-ZMBIFBSDSA-N
MW510.64 g/mol
LogP2.27
Rot. Bonds10

About 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane

2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane (PubChem CID 161186088) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane
PubChem CID161186088
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CCC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O4.CH4/c1-26(2,27)25(34)28-21(18-36-17-19-7-4-3-5-8-19)24-30-29-22-10-6-9-20(32(22)24)11-12-23(33)31-13-15-35-16-14-31;/h3-10,21H,11-18,27H2,1-2H3,(H,28,34);1H4/t21-;/m1./s1
InChIKeyUTCDDLSFIFNDLM-ZMBIFBSDSA-N
XLogP2.27
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane?
The IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane (CID 161186088) is 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane.
What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane?
The canonical SMILES for 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(CCC(=O)N3CCOCC3)n12.
What is the InChIKey of 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane?
The InChIKey is UTCDDLSFIFNDLM-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H34N6O4.CH4/c1-26(2,27)25(34)28-21(18-36-17-19-7-4-3-5-8-19)24-30-29-22-10-6-9-20(32(22)24)11-12-23(33)31-13-15-35-16-14-31;/h3-10,21H,11-18,27H2,1-2H3,(H,28,34);1H4/t21-;/m1./s1.
What are the key properties of 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane?
2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane has a molecular weight of 510.64 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane is sourced from PubChem (CID 161186088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).