tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H34ClN7O3 — CID 130280504

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(N(N)/C=C(\N)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H34ClN7O3/c1-28(2,3)39-27(38)36-22-10-6-18(13-22)25(36)26(37)34-20(14-30)12-17-4-8-21(9-5-17)35(32)16-23(31)24-11-7-19(29)15-33-24/h4-5,7-9,11,15-16,18,20,22,25H,6,10,12-13,31-32H2,1-3H3,(H,34,37)/b23-16-/t18-,20-,22+,25-/m0/s1
InChIKeyMXADQZGTWWPDTC-OHFAKEAYSA-N
MW552.08 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130280504) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130280504
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(N(N)/C=C(\N)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H34ClN7O3/c1-28(2,3)39-27(38)36-22-10-6-18(13-22)25(36)26(37)34-20(14-30)12-17-4-8-21(9-5-17)35(32)16-23(31)24-11-7-19(29)15-33-24/h4-5,7-9,11,15-16,18,20,22,25H,6,10,12-13,31-32H2,1-3H3,(H,34,37)/b23-16-/t18-,20-,22+,25-/m0/s1
InChIKeyMXADQZGTWWPDTC-OHFAKEAYSA-N
XLogP3.71
TPSA150.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123217942
tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123854930
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471765
tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430293
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471784
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430836
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130439742
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430198
tert-butyl 3-[[1-cyano-2-[4-[4-(1H-indol-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123933706
tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123766324
tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170151984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 130280504) is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(N(N)/C=C(\N)c2ccc(Cl)cn2)cc1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MXADQZGTWWPDTC-OHFAKEAYSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-28(2,3)39-27(38)36-22-10-6-18(13-22)25(36)26(37)34-20(14-30)12-17-4-8-21(9-5-17)35(32)16-23(31)24-11-7-19(29)15-33-24/h4-5,7-9,11,15-16,18,20,22,25H,6,10,12-13,31-32H2,1-3H3,(H,34,37)/b23-16-/t18-,20-,22+,25-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 552.08 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130280504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).