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

C30H37N5O4S — CID 138607917

IUPACtert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1ccccc1OC(CCN(C)C(=O)OC(C)(C)C)c1ccccc1)C2=O
InChIInChI=1S/C30H37N5O4S/c1-30(2,3)39-29(37)34(5)17-16-24(21-12-8-7-9-13-21)38-25-15-11-10-14-23(25)35-19-18-33(4)26-22(27(35)36)20-31-28(32-26)40-6/h7-15,20,24H,16-19H2,1-6H3
InChIKeyMABWUEKVJMPHNL-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.67
Rot. Bonds8

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

tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate (PubChem CID 138607917) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate
PubChem CID138607917
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Nametert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1ccccc1OC(CCN(C)C(=O)OC(C)(C)C)c1ccccc1)C2=O
InChIInChI=1S/C30H37N5O4S/c1-30(2,3)39-29(37)34(5)17-16-24(21-12-8-7-9-13-21)38-25-15-11-10-14-23(25)35-19-18-33(4)26-22(27(35)36)20-31-28(32-26)40-6/h7-15,20,24H,16-19H2,1-6H3
InChIKeyMABWUEKVJMPHNL-UHFFFAOYSA-N
XLogP5.67
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate (CID 138607917) is tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate is CSc1ncc2c(n1)N(C)CCN(c1ccccc1OC(CCN(C)C(=O)OC(C)(C)C)c1ccccc1)C2=O.
What is the InChIKey of tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate?
The InChIKey is MABWUEKVJMPHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-30(2,3)39-29(37)34(5)17-16-24(21-12-8-7-9-13-21)38-25-15-11-10-14-23(25)35-19-18-33(4)26-22(27(35)36)20-31-28(32-26)40-6/h7-15,20,24H,16-19H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate?
tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate has a molecular weight of 563.72 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[2-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-phenylpropyl]carbamate is sourced from PubChem (CID 138607917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).