tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate

C28H39N7O3S — CID 67478615

IUPACtert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(CCNC2CCC2)C3)c1C
InChIInChI=1S/C28H39N7O3S/c1-16-13-30-21(17(2)23(16)37-6)14-35-24-22-20(34-35)12-18(10-11-29-19-8-7-9-19)15-39-25(22)32-26(31-24)33-27(36)38-28(3,4)5/h13,18-19,29H,7-12,14-15H2,1-6H3,(H,31,32,33,36)
InChIKeyPKAMCYPLLBLMCE-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate

tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate (PubChem CID 67478615) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate
PubChem CID67478615
Molecular FormulaC28H39N7O3S
Molecular Weight553.73 g/mol
Exact Mass553.28
IUPAC Nametert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(CCNC2CCC2)C3)c1C
InChIInChI=1S/C28H39N7O3S/c1-16-13-30-21(17(2)23(16)37-6)14-35-24-22-20(34-35)12-18(10-11-29-19-8-7-9-19)15-39-25(22)32-26(31-24)33-27(36)38-28(3,4)5/h13,18-19,29H,7-12,14-15H2,1-6H3,(H,31,32,33,36)
InChIKeyPKAMCYPLLBLMCE-UHFFFAOYSA-N
XLogP5.04
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]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-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate?
The IUPAC name of tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate (CID 67478615) is tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate is COc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(CCNC2CCC2)C3)c1C.
What is the InChIKey of tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate?
The InChIKey is PKAMCYPLLBLMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3S/c1-16-13-30-21(17(2)23(16)37-6)14-35-24-22-20(34-35)12-18(10-11-29-19-8-7-9-19)15-39-25(22)32-26(31-24)33-27(36)38-28(3,4)5/h13,18-19,29H,7-12,14-15H2,1-6H3,(H,31,32,33,36).
What are the key properties of tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate?
tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate has a molecular weight of 553.73 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate is sourced from PubChem (CID 67478615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).