[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate

C22H28BrN5O4 — CID 174232771

IUPAC[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2C(C)(C)[C@@]2(OC=O)[C@H]1C(=O)NC(C#N)c1cncc(Br)c1
InChIInChI=1S/C22H28BrN5O4/c1-20(2,3)16(25)19(31)28-10-15-21(4,5)22(15,32-11-29)17(28)18(30)27-14(7-24)12-6-13(23)9-26-8-12/h6,8-9,11,14-17H,10,25H2,1-5H3,(H,27,30)/t14?,15-,16-,17-,22+/m1/s1
InChIKeyHXGUMRXTYAOXBH-MLPJTASZSA-N
MW506.40 g/mol
LogP1.68
Rot. Bonds6

About [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate

[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate (PubChem CID 174232771) has the molecular formula C22H28BrN5O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate.

Molecular Properties

Compound Name[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate
PubChem CID174232771
Molecular FormulaC22H28BrN5O4
Molecular Weight506.40 g/mol
Exact Mass505.13
IUPAC Name[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2C(C)(C)[C@@]2(OC=O)[C@H]1C(=O)NC(C#N)c1cncc(Br)c1
InChIInChI=1S/C22H28BrN5O4/c1-20(2,3)16(25)19(31)28-10-15-21(4,5)22(15,32-11-29)17(28)18(30)27-14(7-24)12-6-13(23)9-26-8-12/h6,8-9,11,14-17H,10,25H2,1-5H3,(H,27,30)/t14?,15-,16-,17-,22+/m1/s1
InChIKeyHXGUMRXTYAOXBH-MLPJTASZSA-N
XLogP1.68
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate?
The IUPAC name of [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate (CID 174232771) is [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate.
What is the SMILES notation for [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate?
The canonical SMILES for [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate is CC(C)(C)[C@H](N)C(=O)N1C[C@@H]2C(C)(C)[C@@]2(OC=O)[C@H]1C(=O)NC(C#N)c1cncc(Br)c1.
What is the InChIKey of [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate?
The InChIKey is HXGUMRXTYAOXBH-MLPJTASZSA-N. The full InChI is InChI=1S/C22H28BrN5O4/c1-20(2,3)16(25)19(31)28-10-15-21(4,5)22(15,32-11-29)17(28)18(30)27-14(7-24)12-6-13(23)9-26-8-12/h6,8-9,11,14-17H,10,25H2,1-5H3,(H,27,30)/t14?,15-,16-,17-,22+/m1/s1.
What are the key properties of [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate?
[(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate has a molecular weight of 506.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-[[(5-bromo-3-pyridinyl)-cyanomethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl] formate is sourced from PubChem (CID 174232771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).