(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide

C37H47N7O3 — CID 67905874

IUPAC(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCCCC[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2cccnc2)c2nnc3c(CCC)nc(-c4cccnc4)cn23)OC1=O
InChIInChI=1S/C37H47N7O3/c1-3-5-15-27-21-33(47-37(27)46)31(20-25-12-7-6-8-13-25)41-36(45)29(19-26-14-9-17-38-22-26)34-42-43-35-30(11-4-2)40-32(24-44(34)35)28-16-10-18-39-23-28/h9-10,14,16-18,22-25,27,29,31,33H,3-8,11-13,15,19-21H2,1-2H3,(H,41,45)/t27-,29+,31+,33+/m1/s1
InChIKeyKOCVPJQGCVHCTF-ARAQASQYSA-N
MW637.83 g/mol
LogP6.44
Rot. Bonds14

About (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide

(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide (PubChem CID 67905874) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
PubChem CID67905874
Molecular FormulaC37H47N7O3
Molecular Weight637.83 g/mol
Exact Mass637.37
IUPAC Name(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCCCC[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2cccnc2)c2nnc3c(CCC)nc(-c4cccnc4)cn23)OC1=O
InChIInChI=1S/C37H47N7O3/c1-3-5-15-27-21-33(47-37(27)46)31(20-25-12-7-6-8-13-25)41-36(45)29(19-26-14-9-17-38-22-26)34-42-43-35-30(11-4-2)40-32(24-44(34)35)28-16-10-18-39-23-28/h9-10,14,16-18,22-25,27,29,31,33H,3-8,11-13,15,19-21H2,1-2H3,(H,41,45)/t27-,29+,31+,33+/m1/s1
InChIKeyKOCVPJQGCVHCTF-ARAQASQYSA-N
XLogP6.44
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide (CID 67905874) is (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide is CCCC[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2cccnc2)c2nnc3c(CCC)nc(-c4cccnc4)cn23)OC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The InChIKey is KOCVPJQGCVHCTF-ARAQASQYSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-3-5-15-27-21-33(47-37(27)46)31(20-25-12-7-6-8-13-25)41-36(45)29(19-26-14-9-17-38-22-26)34-42-43-35-30(11-4-2)40-32(24-44(34)35)28-16-10-18-39-23-28/h9-10,14,16-18,22-25,27,29,31,33H,3-8,11-13,15,19-21H2,1-2H3,(H,41,45)/t27-,29+,31+,33+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide has a molecular weight of 637.83 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 67905874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).