ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate

C34H43N5O6S — CID 69179977

IUPACethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCNC(=O)OCC)c1
InChIInChI=1S/C34H43N5O6S/c1-5-7-14-30-36-34(18-10-11-19-34)32(40)39(30)22-25-15-16-27(26(21-25)17-20-35-33(41)44-6-2)28-12-8-9-13-29(28)46(42,43)38-31-23(3)24(4)37-45-31/h8-9,12-13,15-16,21,38H,5-7,10-11,14,17-20,22H2,1-4H3,(H,35,41)
InChIKeyWVBPBHFASICIKG-UHFFFAOYSA-N
MW649.81 g/mol
LogP6.29
Rot. Bonds13

About ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate

ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate (PubChem CID 69179977) has the molecular formula C34H43N5O6S and a molecular weight of 649.81 g/mol. Its IUPAC name is ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate
PubChem CID69179977
Molecular FormulaC34H43N5O6S
Molecular Weight649.81 g/mol
Exact Mass649.29
IUPAC Nameethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCNC(=O)OCC)c1
InChIInChI=1S/C34H43N5O6S/c1-5-7-14-30-36-34(18-10-11-19-34)32(40)39(30)22-25-15-16-27(26(21-25)17-20-35-33(41)44-6-2)28-12-8-9-13-29(28)46(42,43)38-31-23(3)24(4)37-45-31/h8-9,12-13,15-16,21,38H,5-7,10-11,14,17-20,22H2,1-4H3,(H,35,41)
InChIKeyWVBPBHFASICIKG-UHFFFAOYSA-N
XLogP6.29
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate (CID 69179977) is ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCNC(=O)OCC)c1.
What is the InChIKey of ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is WVBPBHFASICIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O6S/c1-5-7-14-30-36-34(18-10-11-19-34)32(40)39(30)22-25-15-16-27(26(21-25)17-20-35-33(41)44-6-2)28-12-8-9-13-29(28)46(42,43)38-31-23(3)24(4)37-45-31/h8-9,12-13,15-16,21,38H,5-7,10-11,14,17-20,22H2,1-4H3,(H,35,41).
What are the key properties of ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate?
ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 649.81 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 69179977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).