tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

C30H38N6O4 — CID 138633001

IUPACtert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCN(CC[C@@H](OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O4/c1-30(2,3)40-29(38)35(5)15-14-25(22-11-7-6-8-12-22)39-20-21-10-9-13-23(18-21)36-17-16-34(4)26-24(27(36)37)19-32-28(31)33-26/h6-13,18-19,25H,14-17,20H2,1-5H3,(H2,31,32,33)/t25-/m1/s1
InChIKeyZNCRGSCCYXXPQQ-RUZDIDTESA-N
MW546.67 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (PubChem CID 138633001) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
PubChem CID138633001
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Nametert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCN(CC[C@@H](OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O4/c1-30(2,3)40-29(38)35(5)15-14-25(22-11-7-6-8-12-22)39-20-21-10-9-13-23(18-21)36-17-16-34(4)26-24(27(36)37)19-32-28(31)33-26/h6-13,18-19,25H,14-17,20H2,1-5H3,(H2,31,32,33)/t25-/m1/s1
InChIKeyZNCRGSCCYXXPQQ-RUZDIDTESA-N
XLogP4.67
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (CID 138633001) is tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is CN(CC[C@@H](OCc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is ZNCRGSCCYXXPQQ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N6O4/c1-30(2,3)40-29(38)35(5)15-14-25(22-11-7-6-8-12-22)39-20-21-10-9-13-23(18-21)36-17-16-34(4)26-24(27(36)37)19-32-28(31)33-26/h6-13,18-19,25H,14-17,20H2,1-5H3,(H2,31,32,33)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 546.67 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 138633001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).