4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

C35H49N5O4 — CID 23577323

IUPAC4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)CCc3ccccn3)cc1)CC2
InChIInChI=1S/C35H49N5O4/c1-3-4-21-40-33(43)30(31(41)27-10-6-5-7-11-27)37-34(44)35(40)18-23-39(24-19-35)25-26-13-15-28(16-14-26)32(42)38(2)22-17-29-12-8-9-20-36-29/h8-9,12-16,20,27,30-31,41H,3-7,10-11,17-19,21-25H2,1-2H3,(H,37,44)/t30-,31-/m1/s1
InChIKeyVAJFLOSEFHPXFM-FIRIVFDPSA-N
MW603.81 g/mol
LogP3.80
Rot. Bonds11

About 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 23577323) has the molecular formula C35H49N5O4 and a molecular weight of 603.81 g/mol. Its IUPAC name is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID23577323
Molecular FormulaC35H49N5O4
Molecular Weight603.81 g/mol
Exact Mass603.38
IUPAC Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)CCc3ccccn3)cc1)CC2
InChIInChI=1S/C35H49N5O4/c1-3-4-21-40-33(43)30(31(41)27-10-6-5-7-11-27)37-34(44)35(40)18-23-39(24-19-35)25-26-13-15-28(16-14-26)32(42)38(2)22-17-29-12-8-9-20-36-29/h8-9,12-16,20,27,30-31,41H,3-7,10-11,17-19,21-25H2,1-2H3,(H,37,44)/t30-,31-/m1/s1
InChIKeyVAJFLOSEFHPXFM-FIRIVFDPSA-N
XLogP3.80
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 23577323) is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)CCc3ccccn3)cc1)CC2.
What is the InChIKey of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is VAJFLOSEFHPXFM-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H49N5O4/c1-3-4-21-40-33(43)30(31(41)27-10-6-5-7-11-27)37-34(44)35(40)18-23-39(24-19-35)25-26-13-15-28(16-14-26)32(42)38(2)22-17-29-12-8-9-20-36-29/h8-9,12-16,20,27,30-31,41H,3-7,10-11,17-19,21-25H2,1-2H3,(H,37,44)/t30-,31-/m1/s1.
What are the key properties of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 603.81 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 23577323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).