2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C36H50N6O10 — CID 129071322

IUPAC2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1cc(Nc2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2OCCN(C(=O)O)C(=O)OC(C)(C)C)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C36H50N6O10/c1-21-18-22(19-23-24(21)28(43)40-36(23)14-12-11-13-15-36)39-26-25(49-17-16-41(29(44)45)30(46)50-33(2,3)4)27(38-20-37-26)42(31(47)51-34(5,6)7)32(48)52-35(8,9)10/h18-20H,11-17H2,1-10H3,(H,40,43)(H,44,45)(H,37,38,39)
InChIKeyOMXIDEBVEOQMES-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.40
Rot. Bonds7

About 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 129071322) has the molecular formula C36H50N6O10 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID129071322
Molecular FormulaC36H50N6O10
Molecular Weight726.83 g/mol
Exact Mass726.36
IUPAC Name2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1cc(Nc2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2OCCN(C(=O)O)C(=O)OC(C)(C)C)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C36H50N6O10/c1-21-18-22(19-23-24(21)28(43)40-36(23)14-12-11-13-15-36)39-26-25(49-17-16-41(29(44)45)30(46)50-33(2,3)4)27(38-20-37-26)42(31(47)51-34(5,6)7)32(48)52-35(8,9)10/h18-20H,11-17H2,1-10H3,(H,40,43)(H,44,45)(H,37,38,39)
InChIKeyOMXIDEBVEOQMES-UHFFFAOYSA-N
XLogP7.40
TPSA198.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 129071322) is 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1cc(Nc2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2OCCN(C(=O)O)C(=O)OC(C)(C)C)cc2c1C(=O)NC21CCCCC1.
What is the InChIKey of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is OMXIDEBVEOQMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O10/c1-21-18-22(19-23-24(21)28(43)40-36(23)14-12-11-13-15-36)39-26-25(49-17-16-41(29(44)45)30(46)50-33(2,3)4)27(38-20-37-26)42(31(47)51-34(5,6)7)32(48)52-35(8,9)10/h18-20H,11-17H2,1-10H3,(H,40,43)(H,44,45)(H,37,38,39).
What are the key properties of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 726.83 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 129071322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).