tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate

C22H26N4O5 — CID 146564040

IUPACtert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc2c(n1)C1(C)COc3cccc(c31)O2
InChIInChI=1S/C22H26N4O5/c1-6-12(24-20(28)31-21(2,3)4)18(27)26-15-10-23-19-17(25-15)22(5)11-29-13-8-7-9-14(30-19)16(13)22/h7-10,12H,6,11H2,1-5H3,(H,24,28)(H,25,26,27)/t12-,22?/m1/s1
InChIKeyJRRJWAYTRQEQCF-PMOHQLOOSA-N
MW426.47 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 146564040) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID146564040
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nametert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc2c(n1)C1(C)COc3cccc(c31)O2
InChIInChI=1S/C22H26N4O5/c1-6-12(24-20(28)31-21(2,3)4)18(27)26-15-10-23-19-17(25-15)22(5)11-29-13-8-7-9-14(30-19)16(13)22/h7-10,12H,6,11H2,1-5H3,(H,24,28)(H,25,26,27)/t12-,22?/m1/s1
InChIKeyJRRJWAYTRQEQCF-PMOHQLOOSA-N
XLogP3.52
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate (CID 146564040) is tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc2c(n1)C1(C)COc3cccc(c31)O2.
What is the InChIKey of tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is JRRJWAYTRQEQCF-PMOHQLOOSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-6-12(24-20(28)31-21(2,3)4)18(27)26-15-10-23-19-17(25-15)22(5)11-29-13-8-7-9-14(30-19)16(13)22/h7-10,12H,6,11H2,1-5H3,(H,24,28)(H,25,26,27)/t12-,22?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).