(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate

C31H41N5O9S — CID 177277865

IUPAC(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate
SMILESCC1=C2C(=CC(C)(C)C2OC(=O)c2ccc(S(=O)(=O)N(C)CCNC(=O)CNC(=O)CNC(=O)CN)cc2)C(=O)C(C)(O)C12CC2
InChIInChI=1S/C31H41N5O9S/c1-18-25-21(26(40)30(4,42)31(18)10-11-31)14-29(2,3)27(25)45-28(41)19-6-8-20(9-7-19)46(43,44)36(5)13-12-33-23(38)16-35-24(39)17-34-22(37)15-32/h6-9,14,27,42H,10-13,15-17,32H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)
InChIKeyPDZKKWCUVNRBCN-UHFFFAOYSA-N
MW659.76 g/mol
LogP-0.46
Rot. Bonds12

About (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate

(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate (PubChem CID 177277865) has the molecular formula C31H41N5O9S and a molecular weight of 659.76 g/mol. Its IUPAC name is (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate
PubChem CID177277865
Molecular FormulaC31H41N5O9S
Molecular Weight659.76 g/mol
Exact Mass659.26
IUPAC Name(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate
SMILESCC1=C2C(=CC(C)(C)C2OC(=O)c2ccc(S(=O)(=O)N(C)CCNC(=O)CNC(=O)CNC(=O)CN)cc2)C(=O)C(C)(O)C12CC2
InChIInChI=1S/C31H41N5O9S/c1-18-25-21(26(40)30(4,42)31(18)10-11-31)14-29(2,3)27(25)45-28(41)19-6-8-20(9-7-19)46(43,44)36(5)13-12-33-23(38)16-35-24(39)17-34-22(37)15-32/h6-9,14,27,42H,10-13,15-17,32H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)
InChIKeyPDZKKWCUVNRBCN-UHFFFAOYSA-N
XLogP-0.46
TPSA214.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.76
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate with MolForge

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Related Compounds

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ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
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2-amino-N-[2-[2-(dimethylsulfamoyl)ethylamino]-2-oxoethyl]acetamide
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[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 9338816
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
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CID 35459995
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
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N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]-4-oxo-4-pyridin-3-ylbutanamide
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CID 10756624
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CID 18096729

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate?
The IUPAC name of (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate (CID 177277865) is (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate.
What is the SMILES notation for (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate?
The canonical SMILES for (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate is CC1=C2C(=CC(C)(C)C2OC(=O)c2ccc(S(=O)(=O)N(C)CCNC(=O)CNC(=O)CNC(=O)CN)cc2)C(=O)C(C)(O)C12CC2.
What is the InChIKey of (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate?
The InChIKey is PDZKKWCUVNRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O9S/c1-18-25-21(26(40)30(4,42)31(18)10-11-31)14-29(2,3)27(25)45-28(41)19-6-8-20(9-7-19)46(43,44)36(5)13-12-33-23(38)16-35-24(39)17-34-22(37)15-32/h6-9,14,27,42H,10-13,15-17,32H2,1-5H3,(H,33,38)(H,34,37)(H,35,39).
What are the key properties of (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate?
(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate has a molecular weight of 659.76 g/mol, XLogP of -0.46, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 177277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).