methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate

C32H39N5O5S — CID 174345909

IUPACmethyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C2NC(C)=C2C)c(CNC(=O)OC)c1
InChIInChI=1S/C32H39N5O5S/c1-5-6-13-28-35-32(16-9-10-17-32)30(38)37(28)20-23-14-15-25(24(18-23)19-33-31(39)42-4)26-11-7-8-12-27(26)43(40,41)36-29-21(2)22(3)34-29/h7-8,11-12,14-15,18H,5-6,9-10,13,16-17,19-20H2,1-4H3,(H,33,39)(H,34,36)
InChIKeyWEEGRRVCYWRPCR-UHFFFAOYSA-N
MW605.76 g/mol
LogP5.44
Rot. Bonds10

About methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate

methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate (PubChem CID 174345909) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate
PubChem CID174345909
Molecular FormulaC32H39N5O5S
Molecular Weight605.76 g/mol
Exact Mass605.27
IUPAC Namemethyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C2NC(C)=C2C)c(CNC(=O)OC)c1
InChIInChI=1S/C32H39N5O5S/c1-5-6-13-28-35-32(16-9-10-17-32)30(38)37(28)20-23-14-15-25(24(18-23)19-33-31(39)42-4)26-11-7-8-12-27(26)43(40,41)36-29-21(2)22(3)34-29/h7-8,11-12,14-15,18H,5-6,9-10,13,16-17,19-20H2,1-4H3,(H,33,39)(H,34,36)
InChIKeyWEEGRRVCYWRPCR-UHFFFAOYSA-N
XLogP5.44
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate (CID 174345909) is methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C2NC(C)=C2C)c(CNC(=O)OC)c1.
What is the InChIKey of methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate?
The InChIKey is WEEGRRVCYWRPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-5-6-13-28-35-32(16-9-10-17-32)30(38)37(28)20-23-14-15-25(24(18-23)19-33-31(39)42-4)26-11-7-8-12-27(26)43(40,41)36-29-21(2)22(3)34-29/h7-8,11-12,14-15,18H,5-6,9-10,13,16-17,19-20H2,1-4H3,(H,33,39)(H,34,36).
What are the key properties of methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate?
methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate has a molecular weight of 605.76 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1H-azet-2-ylidene)amino]sulfonylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 174345909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).