tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate

C23H36N4O6S — CID 121264063

IUPACtert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate
SMILESCOCCOCN(C(=O)OC(C)(C)C)C1=N[C@]2(C)c3cc(N)ccc3CCC[C@H]2S(=O)(=O)N1C
InChIInChI=1S/C23H36N4O6S/c1-22(2,3)33-21(28)27(15-32-13-12-31-6)20-25-23(4)18-14-17(24)11-10-16(18)8-7-9-19(23)34(29,30)26(20)5/h10-11,14,19H,7-9,12-13,15,24H2,1-6H3/t19-,23-/m1/s1
InChIKeyDYPSMOWCJCAHDD-AUSIDOKSSA-N
MW496.63 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate

tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate (PubChem CID 121264063) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate
PubChem CID121264063
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Nametert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate
SMILESCOCCOCN(C(=O)OC(C)(C)C)C1=N[C@]2(C)c3cc(N)ccc3CCC[C@H]2S(=O)(=O)N1C
InChIInChI=1S/C23H36N4O6S/c1-22(2,3)33-21(28)27(15-32-13-12-31-6)20-25-23(4)18-14-17(24)11-10-16(18)8-7-9-19(23)34(29,30)26(20)5/h10-11,14,19H,7-9,12-13,15,24H2,1-6H3/t19-,23-/m1/s1
InChIKeyDYPSMOWCJCAHDD-AUSIDOKSSA-N
XLogP2.68
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate (CID 121264063) is tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate is COCCOCN(C(=O)OC(C)(C)C)C1=N[C@]2(C)c3cc(N)ccc3CCC[C@H]2S(=O)(=O)N1C.
What is the InChIKey of tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate?
The InChIKey is DYPSMOWCJCAHDD-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-22(2,3)33-21(28)27(15-32-13-12-31-6)20-25-23(4)18-14-17(24)11-10-16(18)8-7-9-19(23)34(29,30)26(20)5/h10-11,14,19H,7-9,12-13,15,24H2,1-6H3/t19-,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate?
tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate has a molecular weight of 496.63 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,7R)-14-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]-N-(2-methoxyethoxymethyl)carbamate is sourced from PubChem (CID 121264063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).