3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide

C38H48N6O4 — CID 129311381

IUPAC3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide
SMILESCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(C(=O)NCCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H48N6O4/c1-38(2,3)27-21-26(37(47)39-18-20-45)22-28(23-27)40-35(46)13-7-9-25-14-16-33(31-11-6-5-10-30(25)31)48-29-15-17-34-41-42-36(44(34)24-29)32-12-8-19-43(32)4/h5-6,10-11,15,17,21-25,32-33,45H,7-9,12-14,16,18-20H2,1-4H3,(H,39,47)(H,40,46)/t25-,32-,33+/m0/s1
InChIKeyMYLBQTPCRBSLQR-DZMJNENTSA-N
MW652.84 g/mol
LogP6.32
Rot. Bonds11

About 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide

3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide (PubChem CID 129311381) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide
PubChem CID129311381
Molecular FormulaC38H48N6O4
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Name3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide
SMILESCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(C(=O)NCCO)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H48N6O4/c1-38(2,3)27-21-26(37(47)39-18-20-45)22-28(23-27)40-35(46)13-7-9-25-14-16-33(31-11-6-5-10-30(25)31)48-29-15-17-34-41-42-36(44(34)24-29)32-12-8-19-43(32)4/h5-6,10-11,15,17,21-25,32-33,45H,7-9,12-14,16,18-20H2,1-4H3,(H,39,47)(H,40,46)/t25-,32-,33+/m0/s1
InChIKeyMYLBQTPCRBSLQR-DZMJNENTSA-N
XLogP6.32
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide?
The IUPAC name of 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide (CID 129311381) is 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide.
What is the SMILES notation for 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide?
The canonical SMILES for 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide is CN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(C(=O)NCCO)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide?
The InChIKey is MYLBQTPCRBSLQR-DZMJNENTSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-38(2,3)27-21-26(37(47)39-18-20-45)22-28(23-27)40-35(46)13-7-9-25-14-16-33(31-11-6-5-10-30(25)31)48-29-15-17-34-41-42-36(44(34)24-29)32-12-8-19-43(32)4/h5-6,10-11,15,17,21-25,32-33,45H,7-9,12-14,16,18-20H2,1-4H3,(H,39,47)(H,40,46)/t25-,32-,33+/m0/s1.
What are the key properties of 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide?
3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide has a molecular weight of 652.84 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-hydroxyethyl)-5-[4-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoylamino]benzamide is sourced from PubChem (CID 129311381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).