tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid

C28H33N5O4S — CID 146401227

IUPACtert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CN(C(=O)O)C(C)(C)C)c3ccccc3)c1)C2=O
InChIInChI=1S/C28H33N5O4S/c1-28(2,3)33(27(35)36)18-23(19-10-7-6-8-11-19)37-21-13-9-12-20(16-21)32-15-14-31(4)24-22(25(32)34)17-29-26(30-24)38-5/h6-13,16-17,23H,14-15,18H2,1-5H3,(H,35,36)
InChIKeySQMJPOAMONBTGH-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid

tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid (PubChem CID 146401227) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid
PubChem CID146401227
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Nametert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CN(C(=O)O)C(C)(C)C)c3ccccc3)c1)C2=O
InChIInChI=1S/C28H33N5O4S/c1-28(2,3)33(27(35)36)18-23(19-10-7-6-8-11-19)37-21-13-9-12-20(16-21)32-15-14-31(4)24-22(25(32)34)17-29-26(30-24)38-5/h6-13,16-17,23H,14-15,18H2,1-5H3,(H,35,36)
InChIKeySQMJPOAMONBTGH-UHFFFAOYSA-N
XLogP5.19
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid (CID 146401227) is tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid is CSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CN(C(=O)O)C(C)(C)C)c3ccccc3)c1)C2=O.
What is the InChIKey of tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid?
The InChIKey is SQMJPOAMONBTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-28(2,3)33(27(35)36)18-23(19-10-7-6-8-11-19)37-21-13-9-12-20(16-21)32-15-14-31(4)24-22(25(32)34)17-29-26(30-24)38-5/h6-13,16-17,23H,14-15,18H2,1-5H3,(H,35,36).
What are the key properties of tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid?
tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid has a molecular weight of 535.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 146401227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).