(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate

C32H43N5O7 — CID 163720324

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)C2CC23CNC[C@H](C(=O)OCc2oc(=O)oc2C)C3)nnn1-c1ccccc1C
InChIInChI=1S/C32H43N5O7/c1-20(2)17-36(27-15-32(27)14-23(16-33-19-32)30(39)42-18-26-22(4)43-31(40)44-26)29(38)28-25(12-8-9-13-41-5)37(35-34-28)24-11-7-6-10-21(24)3/h6-7,10-11,20,23,27,33H,8-9,12-19H2,1-5H3/t23-,27?,32?/m1/s1
InChIKeyKQZOKXDHDDPIRV-AWYNHWPPSA-N
MW609.72 g/mol
LogP3.61
Rot. Bonds13

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163720324) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate
PubChem CID163720324
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate
SMILESCOCCCCc1c(C(=O)N(CC(C)C)C2CC23CNC[C@H](C(=O)OCc2oc(=O)oc2C)C3)nnn1-c1ccccc1C
InChIInChI=1S/C32H43N5O7/c1-20(2)17-36(27-15-32(27)14-23(16-33-19-32)30(39)42-18-26-22(4)43-31(40)44-26)29(38)28-25(12-8-9-13-41-5)37(35-34-28)24-11-7-6-10-21(24)3/h6-7,10-11,20,23,27,33H,8-9,12-19H2,1-5H3/t23-,27?,32?/m1/s1
InChIKeyKQZOKXDHDDPIRV-AWYNHWPPSA-N
XLogP3.61
TPSA141.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate (CID 163720324) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)C2CC23CNC[C@H](C(=O)OCc2oc(=O)oc2C)C3)nnn1-c1ccccc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is KQZOKXDHDDPIRV-AWYNHWPPSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-20(2)17-36(27-15-32(27)14-23(16-33-19-32)30(39)42-18-26-22(4)43-31(40)44-26)29(38)28-25(12-8-9-13-41-5)37(35-34-28)24-11-7-6-10-21(24)3/h6-7,10-11,20,23,27,33H,8-9,12-19H2,1-5H3/t23-,27?,32?/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (7R)-2-[[5-(4-methoxybutyl)-1-(2-methylphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163720324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).