tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

C49H56N12O7S2 — CID 137466151

IUPACtert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)C(Cc4ccc(S(=O)(=O)n6ccc7nc(NNC(=O)C89CCC(NC(=O)OC(C)(C)C)(CC8)CC9)cnc76)cc4)C5)n23)cc1
InChIInChI=1S/C49H56N12O7S2/c1-31-5-9-34(10-6-31)70(66,67)60-26-14-37-41(60)52-30-39-56-57-42(61(37)39)47-18-23-49(50,24-19-47)33(28-47)27-32-7-11-35(12-8-32)69(64,65)59-25-13-36-40(59)51-29-38(53-36)55-58-43(62)46-15-20-48(21-16-46,22-17-46)54-44(63)68-45(2,3)4/h5-14,25-26,29-30,33H,15-24,27-28,50H2,1-4H3,(H,53,55)(H,54,63)(H,58,62)
InChIKeyBXUKUJKTIKTXCK-UHFFFAOYSA-N
MW989.20 g/mol
LogP6.44
Rot. Bonds11

About tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 137466151) has the molecular formula C49H56N12O7S2 and a molecular weight of 989.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID137466151
Molecular FormulaC49H56N12O7S2
Molecular Weight989.20 g/mol
Exact Mass988.38
IUPAC Nametert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)C(Cc4ccc(S(=O)(=O)n6ccc7nc(NNC(=O)C89CCC(NC(=O)OC(C)(C)C)(CC8)CC9)cnc76)cc4)C5)n23)cc1
InChIInChI=1S/C49H56N12O7S2/c1-31-5-9-34(10-6-31)70(66,67)60-26-14-37-41(60)52-30-39-56-57-42(61(37)39)47-18-23-49(50,24-19-47)33(28-47)27-32-7-11-35(12-8-32)69(64,65)59-25-13-36-40(59)51-29-38(53-36)55-58-43(62)46-15-20-48(21-16-46,22-17-46)54-44(63)68-45(2,3)4/h5-14,25-26,29-30,33H,15-24,27-28,50H2,1-4H3,(H,53,55)(H,54,63)(H,58,62)
InChIKeyBXUKUJKTIKTXCK-UHFFFAOYSA-N
XLogP6.44
TPSA252.48 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 137466151) is tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)C(Cc4ccc(S(=O)(=O)n6ccc7nc(NNC(=O)C89CCC(NC(=O)OC(C)(C)C)(CC8)CC9)cnc76)cc4)C5)n23)cc1.
What is the InChIKey of tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is BXUKUJKTIKTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N12O7S2/c1-31-5-9-34(10-6-31)70(66,67)60-26-14-37-41(60)52-30-39-56-57-42(61(37)39)47-18-23-49(50,24-19-47)33(28-47)27-32-7-11-35(12-8-32)69(64,65)59-25-13-36-40(59)51-29-38(53-36)55-58-43(62)46-15-20-48(21-16-46,22-17-46)54-44(63)68-45(2,3)4/h5-14,25-26,29-30,33H,15-24,27-28,50H2,1-4H3,(H,53,55)(H,54,63)(H,58,62).
What are the key properties of tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 989.20 g/mol, XLogP of 6.44, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[5-[4-[[1-amino-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[2.2.2]octanyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 137466151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).