benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate

C29H41N5O6 — CID 171536797

IUPACbenzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(CNC(=O)OCc2ccccc2)(COC)C3)c1=O
InChIInChI=1S/C29H41N5O6/c1-3-4-14-33-24(35)22(23(30)31)25(36)34(27(33)38)21-10-12-28(13-11-21)16-29(17-28,19-39-2)18-32-26(37)40-15-20-8-6-5-7-9-20/h5-9,21,35H,3-4,10-19H2,1-2H3,(H3,30,31)(H,32,37)
InChIKeyNUQZUJLVPCDZDM-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.25
Rot. Bonds11

About benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate

benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate (PubChem CID 171536797) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate
PubChem CID171536797
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Namebenzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(CNC(=O)OCc2ccccc2)(COC)C3)c1=O
InChIInChI=1S/C29H41N5O6/c1-3-4-14-33-24(35)22(23(30)31)25(36)34(27(33)38)21-10-12-28(13-11-21)16-29(17-28,19-39-2)18-32-26(37)40-15-20-8-6-5-7-9-20/h5-9,21,35H,3-4,10-19H2,1-2H3,(H3,30,31)(H,32,37)
InChIKeyNUQZUJLVPCDZDM-UHFFFAOYSA-N
XLogP3.25
TPSA161.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate (CID 171536797) is benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(CNC(=O)OCc2ccccc2)(COC)C3)c1=O.
What is the InChIKey of benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate?
The InChIKey is NUQZUJLVPCDZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-3-4-14-33-24(35)22(23(30)31)25(36)34(27(33)38)21-10-12-28(13-11-21)16-29(17-28,19-39-2)18-32-26(37)40-15-20-8-6-5-7-9-20/h5-9,21,35H,3-4,10-19H2,1-2H3,(H3,30,31)(H,32,37).
What are the key properties of benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate?
benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate is sourced from PubChem (CID 171536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).